CFM 2010 Report by Lauren Hammond

2005-09

Summary

Directorâ&#x20AC;&#x2122;s Foreword Our History and Purpose . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .3

CFM 2010 Organization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .7 New Building and Study Environment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .12

2010

Human Resources . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .8

Scientific Activity

Research Lines, Facilities, and Highlights 2005-09 Chemical Physics of Complex Materials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .18 Electronic Properties at the Nanoscale . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .32 Photonics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .46 Polymers and Soft Matter . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .60 ISI Publications 2005-09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .74 Workshops and Conferences 2005-09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .120

Higher Education Masterâ&#x20AC;&#x2122;s in Nanoscience and PhD Program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .124 Theses 2005-09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .125

2005-09

Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .17

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Director’s Foreword

Our History and Purpose The Materials Physics Center (“Centro de Física de Materiales”, CFM) is a joint center of the Spanish National Research Council (CSIC) and the University of the Basque Country (UPV/EHU). The CFM is part of a network of Materials Science Institutes of the CSIC and its research activity is focused on the physical aspects of basic materials science in general. The CFM is still very young. It was created in 1999 from the nucleus of a small Unit of Research (“Unidad Asociada”) which was previously established (1996) between the Materials Physics Department of the University of the Basque Country and the Institute of Materials Science of the CSIC in Madrid. Initially, the CFM was named Materials Physics Unit (“Unidad de Física de Materiales”, UFM). The creation of the UFM was formally approved by the President of the CSIC, Cesar Nombela Cano, and the President of the UPV/EHU, Pello Salaburu Etxebarria, in January 1999, with the support of Inaxio Oliveri Albisu, then Minister of Education, Universities and Research of the Basque Government. Professor Pedro Miguel Echenique was the first Director of the UFM until April 2001. As Deputy Director, I then took over the responsibility as the new Director. In 1999, when the UFM was established, all the research positions belonged to the University of the Basque Country, apart from one new position (tenured scientist) from the CSIC. The agreement at that time was to gradually equilibrate the situation in the near future. One crucial step ahead for the consolidation of the CFM was the approval in 2005 of the

CFM 3

Director’s Foreword

Action Plan (2005-2009) for the Materials Science centers of the CSIC. Thanks to this plan, 12 new tenured scientist positions were allocated at the CFM and new investments in infrastructures were also approved, including an independent building for the CFM. This building of approximately 4,500 square meters has been constructed on the grounds of the Campus of Gipuzkoa in Donostia-San Sebastián thanks to an agreement between the CSIC and the UPV/EHU established in April 2007 by the President of the CSIC, Carlos Martínez Alonso, and the President of the UPV/EHU, Juan Ignacio Pérez Iglesias. This building was finished and opened in June 2010. The end of the crucial Action Plan (2005–2009) for the CFM coincides with the 10th anniversary of the creation of this Center. This is the reason we decided to produce this special report which also celebrates the opening of the new building. Currently, 35 scientists from both the CSIC and the UPV/EHU, form the scientific staff of the Center. Three permanent positions of the UPV/EHU are directly supported by contracts with the Ikerbasque Foundation of the Basque Government. Taking into account the technical and administrative positions, and postdocs and PhD students, the total number of people working at the CFM is nowadays of the order of 100, reaching the critical mass of similar international centers. Different laboratories and experimental facilities are available in the new building, focusing on the morphology and electronic properties of nano-structured materials, polymers and soft matter, and photonic materials. An important part of the scientific activity of the CFM is also devoted to the theory and computational materials science. To take advantage of the current capabilities of the Center and build synergies between experimental and theoretical and modeling activities, the scientific life of the Center is organized around four problem-oriented departments or research lines: Chemical Physics of Complex Materials, Electronic Properties at the Nanoscale, Photonics, and Polymers and Soft Matter. We are also involved in training and education, participating actively in the Master’s in Nanoscience and PhD Program of the University of the Basque Country.

4 CFM

Our History and Purpose

After the first ten years of activity and with the occasion of celebrating the opening of the new building and facilities, it is time to thank all those who have participated in this adventure for the great effort made overcoming sometimes quite difficult situations. Many thanks to the different institutions which made this adventure possible, in particular the Spanish National Research Council and the University of the Basque Country. We also acknowledge the support provided by the Department of Education, Universities and Research of the Basque Government through the BERC program. Last but not least, we want to thank Donostia International Physics Center (DIPC) for its continuous support and especially their generosity hosting scientists and the use of facilities during a time when the CFM building was not available. Spurred by the results obtained until now, I believe the opening of the new building and facilities marks the moment. We now face the challenge of developing the CFM into a powerful international center for basic research and to strengthen our capabilities by building synergies and partnerships with other centers and institutions. Moreover, due to the strong university component of the CFM, we have the opportunity to become a privileged agent in training and educating future scientists in the area of materials science. We also plan to continue publicizing the latest scientific developments and giving young people a taste for science in the framework of outreach programs. These are our goals for the future.

Juan Colmenero

CFM 5

CFM 2010 Organization Board of Direction CFM Board Administration

Scientific Council

Technical Services

Research Lines Chemical Physics of Complex Materials

Electronic Properties at the Nanoscale

Photonics

Polymers and Soft Matter

Governing Board The Board of Direction formed by the Director, the Deputy Director and the General Secretary. The CFM Board formed by the Board of Direction plus the coordinators of each of the four scientific research lines, as well as one representative from Administration and Technical Services. The Scientific Council formed by scientific staff positions, including both CSIC and UPV/EHU positions.

Research Lines Research at the CFM addresses different aspects of condensed matter physics and materials sciences. Trying to exploit the capabilities of researchers at the CFM and in an effort to build synergies between experimental and theoretical and modeling activities, the scientific life of the Center is organized into four problem-oriented lines of research: Chemical Physics of Complex Materials, Electronic Properties at the Nanoscale, Photonics, and Polymers and Soft Matter.

CFM 7

Human Resources

DIRE C T IO N

Juan Colmenero de León, Director Ricardo Díez Muiño, Deputy Director Angel Alegría Loinaz, General Secretary MAN AG EM E NT

Staff Timoteo Horcajo De Frutos, Manager, CSIC Elixabete Mendizabal Ituarte, Executive Secretary, UPV/EHU Non-permanent members Maria Carmen Alonso Arreche, Administrative, CSIC Jae Tec María Formoso Ferreiro, Administrative, BERC - MPC Jose María Ugarte Portugal, Administrative, CSIC Jae Tec COM P U T ING SE R V IC ES

Staff Iñigo Aldazabal Mensa, Computer Center Manager, CSIC Non-permanent members Garikoitz Bergara Ferreiro, IT Systems Technician, CSIC Jae Tec Zuriñe Lerchundi Gete, IT Systems Technician, CSIC Jae Tec TE CH NIC A L S U PP OR T

Staff Silvia Arrese-Igor Irigoyen, Technician I+D+I, CSIC Luis Botana Salgueiros, Technician I+D+I, CSIC Non-permanent members Maria Isabel Asenjo Sanz, Technician, CSIC Jae Tec Jurgi Blanco Perez, Technician, CSIC Jae Tec

8 CFM 2010

Scientific Personnel

CH E MIC A L PHYS I C S O F CO MP LEX MAT ER I A L S

Staff Maite Alducin Ochoa, Tenured Scientist, CSIC Andrés Arnau Pino, University Professor, UPV/EHU Ricardo Díez Muiño, Tenured Scientist, CSIC Iñaki Juaristi Oliden, Associated Professor, UPV/EHU Enrique Ortega Conejero, University Professor, UPV/EHU Celia Rogero Blanco, Tenured Scientist, CSIC Daniel Sánchez Portal, Research Scientist, CSIC Frederik Michael Schiller, Tenured Scientist, CSIC Lucia Vitali, Scientist, UPV/EHU - IKERBASQUE

2010

Non-permanent members Postdoctoral Researchers Nora González Lakunza, UPV/EHU Geethalakshmi Kanuvakkarai Rangaswamy, CSIC Petr Koval, CSIC Ludovic Martin, DIPC Manfred Matena, DIPC Miguel Angel Muñoz Márquez, UPV/EHU Santiago Rigamonti, DIPC PhD Students Zakaria M. Mohammed Abdelfattah, CSIC Jae Predoc Giuseppe Foti, CSIC Jae Predoc Itziar Goikoetxea Martínez, CSIC Jae Predoc Elizabeth Goiri Little, DIPC Elton José Gomes Dos Santos, CSIC Jae Predoc Rubén González Moreno, MICINN Natalia Koval, CSIC Jae Predoc Maider Ormaza Saezmiera, GV-EJ Marina Quijada Van den Berghe, DIPC Remi Vincent, DIPC ELE C TR ONI C PR OP E R T IES AT T HE NA NO S C A L E

Staff Andrés Ayuela Fernández, Research Scientist, CSIC Aitor Bergara Jauregi, Associated Professor, UPV/EHU F. Sebastian Bergeret Sbarbaro, Tenured Scientist, CSIC Miguel Angel Cazalilla Gutierrez, Tenured Scientist, CSIC Eugene Chulkov, University Professor, UPV/EHU

2010 CFM 9

Human Resources Pedro Miguel Echenique Landiribar, University Professor, UPV/EHU Jose María Pitarke De la Torre, University Professor, UPV/EHU Angel Rubio Secades, University Professor, UPV/EHU Non-permanent members Postdoctoral Researchers Vito Despoja, CSIC Maia García Vergniory, UPV/EHU Miguel Angel Gosalvez, UPV/EHU Amilcare Iacomino, CSIC Annapaola Migani, CSIC Duncan John Mowbray, DIPC Pawel Rejmak, DIPC Bruno Rousseau, CSIC PhD Students Ali Akbari, CSIC Jae Predoc Joseba Alberdi Rodríguez, UPV/EHU Xavier Andrade Valencia, UPV/EHU Fulvio Berardi, CSIC Jae Predoc Alison Crawford, DIPC Juan Pablo Echeverry Enciso, CSIC Jae Predoc Ion Errea Lope, GV-EJ Leonardo Andrés Espinosa Leal, CSIC Jae Predoc Johanna Fuks, MICINN Julen Ibáñez Azpiroz, GV-EJ Eneko Malatsetxebarria Elizegi, CSIC Jae Predoc Miguel Martínez Canales, GV-EJ Asier Ozaeta Rodríguez, CSIC Jae Predoc Xabier Zubizarreta Iriarte, DIPC PH OTO NI C S

Staff Javier Aizpurua Iriazabal, Tenured Scientist, CSIC Rolindes Balda De la Cruz, University Professor, UPV/EHU Joaquin Fernández Rodríguez, University Professor, UPV/EHU Yuri Rakovich, Scientist, UPV/EHU - IKERBASQUE Alberto Rivacoba Ochoa, University Professor, UPV/EHU Nerea Zabala Unzalu, Associated Professor, UPV/EHU Non-permanent members Postdoctoral Researchers Pablo Albella Echave, EU Jianing Chen, CSIC Rubén Esteban Llorente, EU Diana Savateeva, BERC - MPC Daniel Sola Martínez, CSIC PhD Students Mohamed Ameen Poyli, DIPC Aitzol Imanol Garcia Echarri, CSIC Jae Predoc

10 CFM 2010

Scientific Personnel

Nicolas Large, DIPC Olalla Pérez González, DIPC Asier Zugarramurdi Camino, CSIC Jae Predoc POLYME RS A ND S OF T MAT TE RS

Staff Angel Alegría Loinaz, University Professor, UPV/EHU Fernando Alvarez González, Associated Professor, UPV/EHU Arantxa Arbe Méndez, Professor of Research, CSIC Daniele Cangialosi, Tenured Scientist, CSIC Silvina Cerveny Murcia, Tenured Scientist, CSIC Juan Colmenero de León, University Professor, UPV/EHU Angel Moreno Segurado, Tenured Scientist, CSIC Josetxo Pomposo Alonso, Scientist, UPV/EHU - IKERBASQUE Gustavo Ariel Schwartz Pomeraniec, Tenured Scientist, CSIC

2010

Non-permanent members Postdoctoral Researchers Fabienne Barroso Bujans, CSIC Virginie Boucher, DIPC Lorea Buruaga Lamarain, BERC - MPC Siddhart Gautam, DIPC Reidar Lund, DIPC Jon Otegui de la Fuente, Goodyear Sara Emanuela Pagnotta, CSIC Lokendra Pratap Singh, DIPC PhD Students Petra Bacova, EC Marco Bernabei, DIPC Sara Capponi, DIPC Lourdes Del Valle Carrandi, GV-EJ Yasmin Khairy, MICINN Mohammed Musthafa Kummali, UPV/EHU Mario Lechner, DIPC Irma Pérez Baena, CSIC Jae Predoc Sandra Plaza García, DIPC Ana Sánchez Sánchez, BERC - MPC Zakaria Slimani, DIPC Tuukka Verho, Finland Government OT H E R P O S I T I O N S

Staff Juan María Alberdi Garitaonaindia, Associated Professor, UPV/EHU Juan José Del Val Altuna, Associated Professor, UPV/EHU Isabel Tellería Echeverría, Associated Professor, UPV/EHU Non-permanent member Postdoctoral Researcher Gloria Arantxa Rodríguez Aranda, CSIC

2010 CFM 11

New Building and Study Environment

Partial aerial view of the Campus of Gipuzkoa of the University of the Basque Country with the CFM centered. Just some of the other centers that surround CFM are: upper left, Donostia International Physics Center (DIPC), opposite, the Faculty of Chemistry and bottom right is the R&D Joxe Mari Korta Center.

The new building is strategically situated in the Campus of Gipuzkoa of the University of the Basque Country in Donostia-San Sebastiรกn, Spain. It is surrounded by various research centers and institutes. The building itself has four stories with approximately 4,500 square meters of floor space distributed as: main offices for directive and management personnel, office space for 120 people, 13 laboratories, two seminar rooms, a fully-equipped auditorium, library with computer access and study area, higher eductation study hall, two computer centers, storage area, repair facilities, and kitchen with dining area.

12 CFM 2010

Welcome to the CFM

Auditorium

14 CFM 2010

Masterâ&#x20AC;&#x2122;s Room

New Building and Study Environment

2010

Oﬃce

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Laboratory

2010 CFM 15

Scientific Activity 2005-09 Scientific research is at the core of CFM activity. Experimental and theoretical research groups at the CFM address different aspects of condensed matter physics and materials sciences. Recently, a total redistribution of scientific efforts has been made and the internal structure of the Center has been redefined. What was before a research center with a methodology-oriented structure has now become a research center with a problem-oriented structure. Theoretical and experimental groups are teamed up to optimize efforts. The four lines of research through which the CFM scientific life is currently organized are: Chemical Physics of Complex Materials, Electronic Properties at the Nanoscale, Photonics, and Polymers and Soft Matter. Our goal at CFM is to produce high-quality scientific work and disseminate the findings by means of high-impact channels. We can proudly say that this goal is being achieved both quantitatively and qualitatively. Science developed at the CFM is often at the frontier of research in several physics and chemistry subdisciplines. Although the number and impact of scientific publications are just indicators and not results in themselves, let us include here the number of ISI scientific articles published by CFM researchers in the period 2005-09 (see table below) as an example of the extent of CFM activity. We also incorporate in the table the number of citations received by articles published by CFM researchers since the opening of the Center in 2000, as an example of the impact of the published research. The average impact factor of the published articles (calculated from the impact factors of the journals) is shown as well.

No. of Articles No. of Citations Average Impact Factor

2005

2006

2007

2008

2009

Total

105

122

117

141

582

1,572

1,857

2,316

3,086

3,357

12,188

3.3

3.7

3.6

3.4

3.8

3.6

On the following pages, we provide a brief description of each of the four problem-oriented lines of research, their research facilities and scientific highlights representative during the period of 2005-09. A complete list of the ISI scientific papers published by CFM researchers in this period is also included later in this report together with a list of the scientific workshops organized by CFM members. Other scientific publications (edited books, book chapters, non-ISI articles, etc.) are not listed for the sake of brevity.

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Research Lines

Chemical Physics of Complex Materials

This theoretical and experimental line addresses the structural and electronic properties of complex nanostructured materials. The main focus is in understanding the properties and formation of nanostructured self-assembled surfaces and other types of nanostructures. In general, we study the interaction of molecular and atomic adsorbates with surfaces and nanostructures, and the reactivity of these adsorbates. The line is composed by three different sublines of research, namely, two theoretical groups and one experimental laboratory, with a high degree of complementarity. They are as follows: Modelization and Simulation, devoted to the theoretical study of the electronic and structural properties of complex materials using first-principles methods, and to the development of efficient computational tools to perform such studies. This subline aims to develop and improve efficient computational tools to study, from first-principles, the electronic and physico-chemical properties of clean and decorated surfaces and nanostructures. Special attention is devoted to the interaction of complex molecules with metallic surfaces and the transport properties through the molecular junctions formed by these molecules. Spectroscopy and Microscopy at the Nanoscale, devoted to the study of the properties of novel nanostructured materials prepared using a surface science approach and studied using scanning tunnelling (STM), atomic force microscopy (AFM) and several photoemission techniques, including angle-resolved photoemission. This subline aims to provide the complete structural and electronic characterization of nanostructured systems with atomic resolution using scanning probe microscopies and photoemission. Special attention is given to self-assembled nanostructures like stepped surfaces and supramolecular assemblies. Gas/Solid Interfaces, devoted to the theoretical study of the dynamics of physical and chemical processes at surfaces using molecular-dynamics simulations based on the information from firstprinciples calculations. This subline of research aims to understand from first-principles the mechanisms that determine the reactivity of simple adsorbates on surfaces and nanostructures and to achieve the ability and precision to theoretically predict the outcome of these chemical reactions.

18 CFM SCIENTIFIC ACTIVITY

The general objective of this line is to study the interplay between the electronic properties and the structure and reactivity of low-dimensional complex systems, like clean and decorated sur-

sion data obtained in the Spectroscopy and Microscopy at the Nanoscale laboratory frequently

2010

faces and nanostructures. In this respect, the complementary character of the three sublines is evident. For example, a correct interpretation of the scanning tunnelling images and photoemisneeds the confrontation with the results of theoretical simulations performed, like those by the Modelization and Simulation group. Thousands of first-principles simulations are also needed to accurately determine the landscape of the interaction of simple molecules and atoms with surfaces. This is a necessary input for the molecular dynamics simulations that the Gas/Solid Interfaces group performs to characterize the reactivity of different systems. The feedback between theory and experiments is the backbone of outstanding research. A great advantage of this line is its combined theoretical and experimental character. The daily interaction between experimentalists and theorists allows them to tackle common challenges in a much more productive way. C URR E N T AC TI VI T I E S Study of the interaction of atomic and molecular adsorbate with surfaces Electronic properties of adsorbates, adlayers, complex nanostructured surfaces and other types of nanostructures. Interplay between structural properties and electronic states in various nanostructures and low dimensional objects. Non-adiabatic processes and electron dynamics in chemical processes at surfaces. Development of new and more efficient tools for ab initio electronic structure calculations Quantum transport through nanostructures. Combination of microscopies and spectroscopies at the atomic scale in the same experimental setup.

Financial support has been provided by various resources. Among them are: IT-366-07, IT-257-07, MAT2010-21156-C03-00, and FIS2007-6671-C02-00.

SCIENTIFIC ACTIVITY CFM 19

Our Research Facilities Ultra-low Temperature Scanning Tunneling Microscopy Lab A combined AFM/STM instrument capable of scanning atomic forces and tunneling current simultaneously at 1 K (equipment acquired, to be assembled during 2011).

High Resolution Angle Resolved Photoemission Lab A combined ARPES/STM system with a double prep-chamber, which permits separate and joint ARPES/STM experiments. The ARPES chamber is an ultra-high resolution (0.1 degree, 5 meV) system, able of measuring solid samples down to 20 K. It is fully operating separately. The junction is expected at the end of 2011.

Surface Chemistry and Magnetism Lab Two separate STM/X Ray Photoemission (XPS) and STM/Magneto Optic Kerr Eﬀect (MOKE) chambers for surface chemistry and surface magnetism experiments, respectively. It is still in its development stage: the XPS/STM does not have the STM part and the MOKE/STM is missing the MOKE part.

Computing Facilities for Ab initio Calculations and Other Simulation Methods Several computing clusters at CFM and other institutions (such as DIPC) under collaborative research. Several scientiﬁc codes for ab initio calculations (DFT based on plane waves and local orbitals, quantum chemistry, quantum Monte Carlo), as well as other computational and graphic packages.

Development of Scientific Software Development of scientiﬁc software for ab initio calculations as well as for other methodologies, including packages freely distributed to the scientiﬁc community (e.g., the SIESTA code developed in collaboration with other institutions).

20 CFM SCIENTIFIC ACTIVITY

Chemical Physics of Complex Materials

2010 SCIENTIFIC ACTIVITY CFM 21

Highlight

Supramolecular environment-dependent electronic properties of metal-organic interfaces D.G. de Oteyza, J.M. García-Lastra, M. Corso, B.P. Doyle, L. Floreano, A. Morgante, Y. Wakayama, A. Rubio and J.E. Ortega

In this work, we address the changes in the electronic structure of donor-acceptor molecular mixtures with respect to that of the isolated components. The changes arise as a consequence of the modified interactions in the supramolecular layers, whose understanding is crucial for a better control of the self-assembly processes on surfaces. Charge transfer processes between donor–acceptor complexes and metallic electrodes are at the heart of novel organic optoelectronic devices such as solar cells. In fact, molecular dyads allow the development of new architectures according to a win-win design strategy, thanks to the varied properties offered by organic semiconductors. On the one hand, the optical sensitivity of the photovoltaic cell can be tuned to the environmental light conditions by appropriate choice of the molecular pair. On the other hand, the intermolecular interactions can be trimmed by chemical functionalization of the respective molecules, in order to optimize the molecular coupling in the supramolecular assembly. The bottleneck of this emerging technology is represented by the interface with the supporting metal contact, where the charge signal is extracted. Most studies on interfacial electronic properties, which are crucial factors for charge carrier injection/extraction and thus for the functionality of organic based optoelectronic devices, have been performed on model single-component molecular layers on metals. In spite of the expected key role of nanostructured donor–acceptor systems in future development of organic devices, these have been mostly studied from a structural and only scarcely from an electronic point of view. Here we show that the charge transfer and the chemical properties of metal-organic interfaces based on single component organic layers cannot be naively extrapolated to the new molecular environments of supramolecular architectures, such as donor–acceptor binary assemblies. As a consequence, a detailed atomistic understanding of the hybrid junction between electrode and organic mixture (both from an electronic and structural point of view) is required for a rational design of functional donor–acceptor nanostructures with optimized properties. Our study focused on binary supramolecular nanostructures on copper (111) surfaces, comprising perfluorinated copper-phthalocyanines (F16CuPc) and diindenoperylene (DIP). The electronic and crystalline properties have been addressed by means of scanning tunnelling microscopy (STM), synchrotron radiation spectroscopy measurements including valence-band (UPS), high resolution core-level photoelectron spectroscopy (XPS), as well as near edge X-ray absorption fine structure (NEXAFS), and state-of-the-art ab-initio calculations.

22 CFM SCIENTIFIC ACTIVITY

Advanced Functional Materials 19, 3567 (2009)

Chemical Physics of Complex Materials

Figure 1. STM images depicting the crystalline structure of single component DIP, F16CuPc as well as of binary layers. Superimposed on the images are the projected density of states on the respective occupied and unoccupied molecular orbitals closest to the Fermi edge. Their pronounced change of width gives evidence of the modified electronic coupling with the substrate in the mixed layer.

2009

Upon deposition of both molecules on the clean surface, these mix into a highly crystalline binary layer (Fig. 1), independently of whether the molecules are co-deposited or evaporated sequentially. The driving force behind this pronounced tendency to mix can be found in the greatly enhanced intermolecular interactions arising from the formation of multiple C-H···F-C hydrogen bonds in the binary layers. Most interestingly, the modified intermolecular interactions are accompanied by changes in the electronic coupling between molecules and substrate. In reference to the associated single component layers, the new supramolecular environment of the binary mixture causes the donor molecule (DIP) to decouple electronically from the metal surface, while the acceptor (F16CuPc) suffers strong hybridization with the substrate (Fig. 1). The former causes the DIP-Cu(111) charge transfer to decrease, as evidenced by XPS and NEXAFS, and further supported by theoretical calculations (Fig. 2). UPS measurements and calculations also show how the d3z2–r2 –like wave-functions of the Cu atoms in close contact with the organic overlayer hybridize with the F16CuPc in the binary layer. With this work we shed new light on the complex correlations between intermolecular and molecule–substrate interactions, and thereby take a step forward towards a better understanding of the self-assembly processes on surfaces.

Figure 2. Experimental (symbols) and fitted (lines) C K-edge NEXAFS spectra of single component DIP, F16CuPc and binary layers, together with the fit components. For the binary mixture, a zoom into the absorption edge region evidences the shift of the experimental spectra (in particular of the DIP components) with respect to the expected curve (average of F16CuPc and DIP spectra) if no electronic changes took place in the mixture. Additionally shown are the calculated differences in electronic density with respect to the isolated molecules for F16CuPc and DIP in the single-component and binary layers. The major changes upon molecular mixture take place for DIP, showing a reduced charge transfer.

SCIENTIFIC ACTIVITY CFM 23

Highlight

Formation of dispersive hybrid bands at an organic-metal interface N. Gonzalez-Lakunza, I. FernĂĄndez-Torrente, K.J. Franke, N. Lorente, A. Arnau, J.I. Pascual A combined STS and DFT study of the interface between the monolayer of donor-acceptor TTF-TCNQ complex and a Au(111) substrate reveal that organic-metal dispersing hybrid bands, that have both metal and molecular character, are formed at the interface as a result of a complex mixing between molecular orbitals, mainly through TTF, and metal states. These results suggest that, by tuning the components of such molecular layers, the dimensionality and dispersion of organic-metal interface states can be engineered. The use of organic thin films in electronic devices requires the existence of electronic bands with high conduction properties, but, organic materials inherently have narrow bands and low electron mobility due to their weak intermolecular interactions. Organic-inorganic hybrid materials have been proposed as the ideal framework to merge the high carrier mobility of metals with the advantageous properties of organic materials. However, this approach remains sustained in empirical bases. A molecular scale conceptual picture of the cross talk between organic and metallic states in the formation of organic-metal (OM) hybrid bands is still missing. Scanning tunneling microscope (STM) experiments, carried in ultrahigh vacuum and low temperature, show that TTF and TCNQ deposited on Au(111) self-assemble into mixed domains of alternating rows of donor and acceptor species with a 1:1 stoichiometry. In contrast to the TTFTCNQ molecular solid bulk phase where molecules are Ď&#x20AC;-stacked, here they lie parallel to the surface, as we can determine from their intramolecular structure [Fig. 1a)]. Such adsorption structure is confirmed by first principles calculations. The relaxed geometry of the TTF-TCNQ layer on Au(111) [Fig. 1b)-c)] shows that the molecular layer is bonded to the gold substrate trough the TTF. However, the most interesting properties of this OM system are revealed by scanning tunneling spectroscopy (STS) measurements. In this work, we show that OM hybrid bands are formed at the interface between the donor-acceptor TTF-TCNQ complex and the Au(111) substrate. The bands combine a reduced dimensionality imprinted by the overlayer structure with a large dispersion reminiscent of its metallic character. By means of a combined STS and density functional theory (DFT) study [Fig. 2], we find that the bands originate from a complex mixing of metal and molecular states. While the TCNQ is essentially unperturbed by the underlaying surface, the TTF is hybridized with the Au(111) surface. The result is the formation of two interface bands with both molecular and metal character. They exhibit a free-electron metal-like dispersion and the anisotropic structure of the molecular layer. This study allows us to obtain a conceptual understanding about the formation of OM hybrid bands. Our results suggest that tuning the strength of donor-metal interaction or spacing between the TTF rows may allow one to engineer the organic-inorganic interface band structure and, hence, the functionality of the molecular thin film.

24 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 100, 156805 (2008)

Chemical Physics of Complex Materials

2008

Figure 1. a) STM image with intramolecular resolution of the TTF-TCNQ mixed domain (V = 0.3 V; I = 0.4 nA). The molecular structure of TTF and TCNQ resembles the shape of the respective HOMO and LUMO. b) Simulated constant current STM image (V = 1.0 V) using the Tersoff-Hamman approach on the DFT optimzed geometry shown in c). c) The vectors a1 and a2 define the commensurate surface unit cell and the inset correspond to the SBZ.

Figure 2. At the left part, the calculated band structure of TTF-TCNQ on Au(111) is shown, where the states that have some interface character has been coloured. Two bands can be distinguished: in green, a band that disperses along the molecular rows, and that has mainly metal character as it can be seen in the spatial charge distribution at Î&#x201C; shown in the inset; and in red, a band with a bi-dimensional dispersion, mix of TTF and Au. At the right part, the experimental STS spectra taken onto TTF, in red, and onto TCNQ, in green, show two distinct features, IS1 and IS2, that are associated to the two calculated interface bands.

SCIENTIFIC ACTIVITY CFM 25

Highlight

Electronic stopping power in LiF from first principles J.M. Pruneda, D. Sanchez-Portal, A. Arnau, J.I. Juaristi, and E. Artacho

Using first-principles simulations of the electronic structure, based on the time-dependent density-functional theory, we have calculated the rate of energy transfer from a moving proton and antiproton to the electrons of an insulating material, LiF. The electronic stopping power, i.e., the energy transferred to the electrons per unit path length, presents a threshold velocity of ~0.2a.u.. Consistent with recent experimental observations, the energy loss by protons becomes negligible below this value for LiF. We find that the projectile energy loss mechanism is observed to be extremely local and that results similar to those of the solid can be obtained using a minimal Li6F5+ cluster. The dramatic and slow death of Alexander Litvinenko, the ex soviet agent, after poisoning with tiny amounts of polonium, represents an example of the substantial damage produced in matter by ions shooting through it. In addition to its effect on living matter, this kind of damage is source of concern regarding the durability of materials designed for plasma containment in nuclear fusion, or of the ones used safely to host nuclear waste, hopefully for millions of years. Materials swell and crack when subjected to such ordeals, but they do it differently depending on their chemical nature. Theoretical simulations complementing indirect experiments are extremely important to understand and successfully predict these behaviors, given the fact that direct experimentation over millions of years exceeds the duration of a PhD project in most universities. A key for these simulations is the knowledge of the way hot electrons get in matter while a projectile traverses it, since that crucially determines how atoms interact with each other, and thus the response of matter. The rate of this energy uptake by electrons depends on the speed of the projectile. It happens to be very poorly characterised for insulating matter at relatively low velocities due to experimental difficulties. So much so, that even the fact on whether there is a velocity threshold is unclear, meaning whether the energy transfer is quite suppressed below a given velocity. This is critical for the ceramic materials proposed for nuclear waste containment: the velocity of typical decaying nuclei happens to be very much around the hypothetical thresholds for these materials.

26 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 99, 235501 (2007)

Chemical Physics of Complex Materials

2007

Figure 1: Red and open circles show, respectively, our calculations for protons and antiprotons using only the orbitals linked to the Li and F atoms as a basis set. Red triangles show the results using a more complete basis set that includes s and p orbitals linked to the protons. Open squares show the experimental results for protons multiplied by a 1/2 factor to take into account the effects of channelling conditions, for which the calculations are performed. The inset shows the energy loss for protons colliding with a Li6F5+ cluster. The similar behavior of the curves for the minimal cluster and the solid indicates the locality of the energy loss processes.

Following pioneering work for the stopping power of clusters of simple metals, the present work proposes a direct way of obtaining the needed information using time-dependent first-principles calculations. We have studied the case of protons shot through lithium fluoride, the best studied system in the field, obtaining promising agreements with what is experimentally known (like the ratio between the stopping powers of protons and antiprotons). Our results support the velocity threshold idea, including fair quantitative estimates. Some of them are shown in Figure 1. The study opens the field for analogous studies on materials of interest for nuclear engineering, waste containment, and biomedicine.

SCIENTIFIC ACTIVITY CFM 27

Highlight

Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110) M. Alducin, R. Díez Muiño, H.F. Busnengo, and A. Salin

Dissociation of N2 on tungsten is considered as an emblematic example on how chemical reactivity can dramatically depend on the crystal surface structure. Low energy N2 molecules easily dissociate on W(100) but not on W(110). This remarkable difference in reactivity has been conventionally attributed to the respective non-activated and activated characters of the two processes. Contrarily to expectations, the present study, that reproduces the experimental reactivity, shows that dissociation is indeed non-activated in both surfaces. Metal surfaces are effective chemical agents capable of adsorbing and/or dissociating molecules impinging from the gas phase, among other processes. Chemical reactivity on a surface depends on numerous factors, including temperature and pressure conditions. There is also an intrinsic feature of the metal surface that can play a dramatic role in its chemical activity, namely the crystal surface structure. An emblematic example of this is the dissociation of nitrogen molecules on tungsten surfaces. While dissociation is considerable for vanishingly small beam energy on the W(100) surface, it is roughly two orders of magnitude smaller at T=800K on the W(110) face (see Figure 1). It has been shown that the high reactivity on the (100) surface is associated with the fact that the N2/W(100) system is non activated, i.e., there exist paths leading to dissociation without any energy barrier. The efficiency of dissociation in this case is due to dynamic trapping: when approaching the surface, energy is transferred from perpendicular motion to other degrees of freedom so that the molecule cannot “climb” back the potential slope toward vacuum. On the (110) surface of W, however, the dissociation probability curve shows a S-like behavior. The probability is practically zero at low incidence energies and then increases with the incidence energy in two steps, first rather quickly and next smoothly until reaching a saturation value. This behavior is usually associated with an activated system, i.e., no path leads to dissociation without overcoming a energy barrier. According to this picture, the unequal role of the (100) and (110) faces of W on the dissociation of low energy N2 molecules would be a direct consequence of the activated and non-activated characters, respectively, of the two processes.

28 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 97, 056102 (2006)

Chemical Physics of Complex Materials

Figure 1: Experimental sticking coefficient for N2 on W(110) (left panel) and W(100) (right panel) as a function of the molecular incidence energy. Data are extracted from the literature.

2006

Classical dynamics calculations performed on an ab initio six dimensional potential energy surface that describes the molecule surface interaction, have recently contravened this picture. Dissociation is non-activated on both surfaces. The striking difference in reactivity between the two faces is neither a consequence of the final state in the chemisorption process, a factor that is often stressed for these reactions. The big difference in the dissociation probability arises from the characteristics of the potential energy surface in the entrance channel, i.e., at large distances from the surface. The access to the precursor well, from which dissociation may eventually take place, is possible in the (110) surface for just a small number of trajectories while it is widely open in the (100) surface (see Figure 2). This strong influence of the long-distance interaction on surface reactivity introduces an unconventional and alternative view on the mechanisms driving gas/surface reaction dynamics in the thermal energy range, precisely the regime under which most technological applications are conducted.

Figure 2: Classical dynamics calculations show that for thermal molecules, dissociation proceed in both surfaces through a precursor well in which molecules are temporally trapped. The low reactivity on the W(110) surface is simply a consequence of the small number of trajectories that can access the well. As a result, the dissociating probability is practically determined by the probability of the molecules to get closer than 3Ă&#x2026; from the surface. This is shown in the right panel that compares the probabilities to reach Z=3.25 Ă&#x2026; and Z=2.0 Ă&#x2026; with the final sticking probability for both surfaces, W(100) and W(110).

SCIENTIFIC ACTIVITY CFM 29

Highlight

Interplay between electronic states and surface structure in Ag layers F. Schiller, J. Cordón, D. Vyalikh, A. Rubio, F.J. García de Abajo and J.E. Ortega

We investigate the interplay between surface electronic states and geometric structure in the Ag/Cu triangular dislocation network. Experiments involve Scanning Tunneling Microscopy and Angle Resolved Photoemission with synchrotron radiation, and these are compared with model theoretical calculations. Distinct one-monolayer (incommnesurate) and two-monolayer (commensurate) lattices suggest the presence of structural instabilities that give rise to two-dimensional Fermi surface nesting and gap opening. Simple elastic/electronic energy arguments explain the experimental observations. Nanostructures exhibit exotic electronic and magnetic properties due to their reduced dimensions. New phases appear that do not have a bulk counterpart, e.g., incommensurate phases, which can drive structural phase transitions. They are particularly important in the context of cooperative phenomena like superconductivity, or spin and charge density wave transitions. Incommensurate phases appear upon Fermi surface nesting, i.e. by slightly forcing the crystal lattice to make the Fermi surface ﬁt the Brillouin zone. This allows a band gap to open up at the Fermi energy, thereby lowering the electronic energy. CFM researchers have recently provided clear evidence for Fermi surface nesting and surface state driven stabilization of the 2D incommensurate 9.5x9.5 Ag monolayer (ML) grown on Cu(111). The 1 ML Ag/Cu(111) system is an interesting example of layer-by-layer growth in large (13%) mismatched materials. In this case, the Ag monolayer wets the substrate and forms a compressed, out-of-registry 9.5x9.5 superstructure, with a lattice compression of 1.1% with respect to the bulk Ag(111) plane. The question arises why the system favors the out-of-registry 9.5x9.5 structure in this case, instead of, for instance, the registry 9x9 with only 0.4% lattice compression, which is indeed observed in 2 ML Ag/Cu(111). Using high-resolution, angle-resolved photoemission Schiller et al. have observed a Fermi gap to open in the out-of-registry 9.5x9.5 ML, by contrast to a gapless surface band observed in the registry 9x9 superstructure of the 2 ML Ag ﬁlm. This result suggests that the compresed 9.5x9.5 incomensurate phase may be stabilized by such Fermi surface gap, and hence by the subsequent electronic energy gain. Figure 1(a) shows the Scanning Tunneling Microcopy (STM) image for a ML thick Ag stripe grown on Cu(111) at 300 K. The work was carried out in the VT Omicron set-up in the CFM. The Ag is deposited on top of a Cu(111) single crystal held at 150 K and then shortly annealed to 300 K. This

30 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 94, 016103 (2005)

Chemical Physics of Complex Materials

procedure leads to a hexagonal (see the Fourier transform in the lower inset) pattern with an average 21 Å lattice constant, i.e., a 9.5x9.5 reconstruction with respect to the Cu substrate. The atomically resolved image in the top inset probes the microscopic structure, namely a Ag closepacked layer that wets the array of triangular misﬁt dislocation loops induced in the Cu substrate. Figure 1(b) shows the surface band dispersion for 1 ML Ag/Cu(111) measured with angle resolved photoemission along the symmetry directions of the hexagonal structure. The photoemission experiments were performed with a Scienta 200 high-resolution angle resolved hemispherical analyzer in the University of Dresden. Fermi surface nesting at leads to the 80 meV band gap that opens up at that point.

2005

The band dispersion measured across the whole Brillouin zone in Figure 1(b) shows strong modiﬁcations of the, otherwise, free-electron-like band of noble metals. In particular we observe a full 20 meV band gap slightly above the Fermi energy. The presence of this gap, which suggests exotic transport properties in the system, has been conﬁrmed in a model calculation using a hexagonal array of triangular potential barriers. On the other hand, using the band structure measured in Figure 1(b), the electronic energy difference between out-of-registry (9.5x9.5) and the registry (9x9) structures can be straightforwardly calculated. This gives a negative 0.31 meV/atom value, which indeed competes with the positive 0.48 meV/atom elastic energy difference, i.e., the energy needed to compress the Ag monolayer from the (9x9) to the (9.5x9.5) closepacked structures.

(a) STM image showing a monolayer-thick, Ag stripe grown on Cu(111). A 9.5x9.5 hexagonal pattern of lattice constant d=21Å is visible (Fourier transform in the lower inset). The upper inset shows a closer, atomically-resolved view. The structure is actually defined by a Ag close-packed layer that wets an array of triangular dislocation loops in the Cu(111) substrate. (b) Surface bands for 1 ML Ag /Cu(111) measured with angle resolved photoemission (photon energy 21.2 eV). Fermi surface nesting leads to the large 80 meV Fermi gap that opens up at the bar point of the hexagonal structure. The surface band displays an absolute 20 meV slightly above the Fermi energy.

SCIENTIFIC ACTIVITY CFM 31

Research Lines

Electronic Properties at the Nanoscale This research line focuses into the electronic properties of solids, surfaces, and low-dimensional systems. Research within the line tackles the electronic properties both of ground and excited states of these systems. In particular, we investigate the electronic response of materials under different perturbations, i.e., different experimental probes (electromagnetic radiation, electrons, ions, etc.). We are especially concerned with the investigation of systems at the nanoscale. We look at the way in which size, border, and dimensionality effects can change the properties of nanosized materials. This is a fully theoretical research line, whose purpose is twofold. On the one hand, for the investigation of electronic properties at the microscopic and mesoscopic scales, we carry out stateof-the-art calculations of total energies and electron dynamics. On the other hand, new methodologies and computational codes for first-principles calculations are developed. The line is composed by three different theoretical sublines of research, which are listed below: Electronic Excitations in Surfaces and Nanostructures, mostly devoted to the theoretical study of electron dynamics in solids, surfaces, nanoscale systems and materials of technological interest. In general, the properties are investigated theoretically in a two step process. First, electronic and magnetic properties of materials are obtained using first principles methodologies. Second, electron dynamics in these systems is investigated, with particular emphasis on ultrafast process and size effects. Nano-bio Spectroscopy and ETSF, is focused on the theory and modelling of electronic and structural properties in condensed matter and on developing novel theoretical tools and computational codes to investigate the electronic response of solids and nanostructures to external electromagnetic fields. Present research activities include new developments within many-body theory and TDDFT. The theoretical description of optical spectroscopy, time-resolved spectroscopies, STM/STS and XAFS is also addressed. Methodological developments include novel techniques to calculate total energies and assessment and development of exchange-correlation functionals for TDDFT calculations and improvements on transport theory within the real-time TDDFT formalism.

32 CFM SCIENTIFIC ACTIVITY

Correlated Systems of Atoms and Electrons, Superconductors and Superfluids, which is devoted to the study of strong correlations, which very often show their most dramatic effects in

surfaces). In this research sub-line we are interested in theoretically proposing experimental realizations of low dimensional highly correlated atomic systems where exotic magnetism, superfluidity, or other phases have been predicted. We also propose a theoretical analysis of the experimentally observed, and still not completely understood, anomalous physical properties associated to the increasing pressure induced electronic correlation. The sum of the three lines covers the theoretical study of a wide range of materials, including both the microscopic and the mesoscopic scales, based on state-of-the-art methodologies.

C URR E N T AC TI VI T I E S Electronic excitations and magnetism in surfaces and nanostructures. Dynamical response of nanostructured metal surfaces in the presence of an external time-varying electric field. Electron dynamics at the attosecond time scale. Characterization of the electronic and optical properties of nanostructures (in particular nanotubes, nanowires and semiconducting clusters, oxides, correlated materials and superconductor) and biomolecules. Development of efficient tools in the framework of many-body theory and time-dependent density functional theory. Analytical and numerical methods for the calculation of physical observables in models of strongly correlated low-dimensional (mainly quantum dots and wires) atomic and electronic systems. New materials with interesting electronic and superconducting properties under pressure.

Financial support has been provided by various resources. Among them are: IT-366-07, FIS2007-6671C02-00, NMP4-CT-2006-017310, I3-ETSF INFRA-211956.

2010

low dimensional systems like quantum dots, quantum wires, and two dimensional electronic systems (e.g. those formed between semiconducting heterostructures or graphene and metallic

Our Research Facilities

Computing Facilities for Ab initio Calculations and Other Simulation Methods Several computing clusters at the CFM and other institutions (such as DIPC) under collaborative research. Several scientiﬁc codes for ab initio calculations (DFT based on plane waves and local orbitals, quantum chemistry), as well as other computational and graphic packages.

Development of Scientific Software Development of scientiﬁc software for ab initio calculations, including time-dependent propagation, electromagnetic and optical response, as well as for other methodologies. Development of packages freely distributed to the scientiﬁc community (e.g., OCTOPUS for time-dependent density functional theory calculations).

34 CFM SCIENTIFIC ACTIVITY

Chemical Physics Electronic Properties of Complex at the Nanoscale Materials

2010 SCIENTIFIC ACTIVITY CFM 34

Highlight

Reduction of the superconducting gap in ultrathin Pb islands C. Brun, I-Po Hong, F. Patthey, I. Yu. Sklyadneva,R. Heid, P.M. Echenique, K.P. Bohnen, E.V. Chulkov, and W.-D. Schneider

The fundamental question of how the superconducting properties of a material are modified when its thickness is reduced down to a few atomic monolayers is of special relevance for possible technological applications in superconducting nanodevices. The early model of Blatt and Thompson predicted an increase of the critical temperature Tc above the bulk value with decreasing film thickness, together with Tc oscillations due to quantum size effects. However, if proper boundary conditions allowing for spill-out of the electronic wave functions in thin films are taken into account, a decreasing Tc with decreasing film thickness is predicted. In this work, we report in situ layer-dependent STS measurements of the energy gap of ultrahigh-vacuum grown single-crystal Pb/Si(111)-7x7 and Pb-(√3x√3/)Si(111) islands in the thickness range of 5 to 60 monolayers (ML). Also employing layer-dependent ab initio density functional calculations for free-standing Pb films, we find for thin layers a similar behavior of Tc, caused by a thickness dependent decrease of the electron-phonon coupling. Figure 1 shows an STM image of a flat-top Pb island extending over two Si terraces separated by a single Si(111) step. The island mainly consists of an 8 ML thick Pb area with respect to the Si surface, as determined from the apparent height in the STM topograph. The island thickness includes the ≈1ML wetting layer. The inset shows a magnified view of the Pb surface lattice with atomic resolution. For all thicknesses studied, the largest contribution to the e-ph coupling originates from electronic states of pz symmetry: both surface- and bulk-like pz states contribute to λ. The states of in-plane symmetry, px and py, play a minor role in the e-ph coupling. The e-ph coupling matrix elements do not affect qualitatively the phonon DOS F(ω): the calculated Eliashberg function α2F(ω) shows the same peak structure as the phonon DOS F(ω). All phonon modes contribute to λ. This result is in good agreement with the absence of significant changes in the measured phonon energies in the dI/dV spectra upon thickness reduction. Fig. 2 shows that the theoretical Tc are in fairly good agreement with the trend observed from the present STS data. The calculated Tc for the 5, 6 and 7 ML film are larger than those estimated from the measured gap values. This might be ascribed to the larger discrepancy arising at small film thickness between calculated and measured QWS energies, the latter being smaller.

36 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 102, 207002 (2009)

Electronic Properties at the Nanoscale

For thin Pb islands on Si(111) the experimentally observed reduction of the superconducting energy gap with decreasing film thickness is consistent with the first principle results of a thicknessdependent e-ph coupling constant λ, where close to the ultrathin Pb film limit the variations of the density of states at EF play a decisive role. Interestingly, both atomically smooth (Pb/Pb√3x√3/Si) and disordered (Pb/Si-7x7) interfaces yield similar experimental behavior, in agreement with results showing that both systems are in the diffusive limit.

Figure 1. STM image of a flat-top Pb(111) singlecrystal island grown on Si(111)-7x7. The island extends over two Si terraces. Island thickness includes the wetting layer. Vbias = -1.0 V, I = 100 pA. The inset shows a magnified view, revealing the Pb lattice with atomic resolution (Vbias = 20 mV, I = 1 nA).

2009 Figure 2. Superconducting energy gap ∆ as a function of inverse Pb island thickness 1/d, extracted from BCS fits of dI/dV tunneling spectra, for the crystalline (Pb/Pb-√3x√3/Si) and disordered (Pb/Si-7x7) interface. Continuous lines are guide for the eyes. b) Estimated critical temperature Tc as a function of 1/d, using the bulk ∆/Tc ratio and assuming BCS temperature dependence of ∆(T), to allow comparison with previously reported results. Continuous line is a fit to the present STS data. For both a) and b) error bars: experimental dispersion and uncertainty in the fit results.

SCIENTIFIC ACTIVITY CFM 37

Highlight

High-level correlated approach to the jellium surface energy, without uniform-electron-gas input L.A. Constantin, J.M. Pitarke, J.F. Dobson, A. Garcia-Lekue, and J.P. Perdew

We resolve the long-standing controversy over the metal surface energy: Density-functional methods that require uniform-electron-gas input agree with each other, but not with high-level correlated calculations such as Fermi-hypernetted-chain and diffusionMonte-Carlo calculations that predict the uniform-gas correlation energy accurately. Here we apply the inhomogeneous Singwi-Tosi-Land-Sjรถlander method, and find that the density functionals are indeed reliable. Our work also vindicates the use of uniform-gas-based nonlocal kernels in time-dependent density functional theory. Density-functional theory (DFT) provides ground-state electron densities and energies [and, in its time-dependent version (TDDFT), excitation energies] for atoms, molecules, and solids. Because of its simple self-consistent-field structure, DFT is used for electronic-structure calculations almost exclusively in condensed matter physics, and heavily in quantum chemistry. Exact in principle, the theory requires in practice approximations for the exchange-correlation (xc) energy (and the socalled xc kernel of TDDFT) as a functional of the density. All commonly used nonempirical approximations require input from the uniform electron gas, which is transferred to inhomogeneous densities. The reliability of these approximations must be judged a posteriori, and there had been for many years a long-standing puzzle related to their reliability for solid surface energies, with implications for vacancies and clusters. The surface energy is not only of technological importance, but also a classic and highly sensitive test case for theories of exchange and correlation in manyelectron systems. Here we develop a very high-level correlated many-body approach that generalizes the wellknown orbital-based Singwi-Tosi-Land-Sjรถlander (STLS) formalism to the case of inhomogeneous systems, and we resolve the long-standing controversy over the reliability of existing densityfunctional calculations of metal surfaces energies. Our calculations lead us to the conclusion that the existing DFT calculations are reliable (in contrast with the then available high-level correlated Fermi-hypernetted-chain and diffusion-Monte-Carlo calculations). An analysis of the surface energy into contributions from dynamical density fluctuations of various two-dimensional (2D) wave vectors is also reported, which rules out the belief that the local-density approximation for the particle-hole interaction (in the context of TDDFT) might be inadequate for the description of the surface energy of simple metals.

38 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 100, 116102 (2008)

Electronic Properties at the Nanoscale

2008

2D wave-vector analysis of the correlation surface energy of a jellium slab of thickness 7.21 rs (rs = 2.07). Black, red, green, and blue lines represent inhomogeneous-STLS (ISTLS), uniform-gasbased TDDFT, random-phase-approximation (RPA), and local-density-approximation (LDA) calculations, respectively. q is the magnitude of the 2D wave vector (in the surface plane) of the density fluctuations. The area under each curve amounts to the correlation surface energy in units of erg/cm2. kF represents the magnitude of the Fermi wave vector. rs represents (in units of the Bohr radius) the radius of a sphere that encloses one electron on average. We observe that in the longwavelenght limit (small q) both ISTLS and TDDFT calculations coincide with the RPA, which is exact in this limit, while the LDA fails badly. In the large-q limit, both ISTLS and TDDFT calculations approach the LDA, as expected, while the RPA is wrong. Two independent schemes (the ISTLS approach, which does not use and isotropic xc kernel derived from the uniform gas, and the TDDFT approach, which uses a uniformgas-based isotropic xc kernel) yield essentially the same wave-vector analysis of the correlation surface energy. This supports the conclusion that the local-density approximation for the particle-hole interaction is indeed adequate to describe simple metal surfaces.

SCIENTIFIC ACTIVITY CFM 39

Highlight

Low-energy acoustic plasmons at metal surfaces B. Diaconescu, K. Pohl, L. Vattuone, L. Savio, Ph. Hofmann, V.M. Silkin, J.M. Pitarke, E.V. Chulkov, P.M. Echenique, D. Farías, and M. Rocca

Here we show that, in contrast to the well-established belief, a low-energy collective excitation mode can be found on bare metal surfaces. This mode has an acoustic-like dispersion and was observed on Be(0001) using angle-resolved electron energy loss spectroscopy. First-principles calculations show that it is caused by the coexistence of a partially occupied quasi 2D surface-state band with the underlying 3D bulk electron continuum and that the non-local character of the dielectric function prevents it from being screened out by the 3D states. Nearly two-dimensional (2D) metallic systems permit the existence of low-energy collective excitations, so-called 2D plasmons, which are not found in a three-dimensional metal. These excitations have caused considerable interest because their low energy allows them to participate in many dynamical processes involving electrons and phonons. Metals often support electronic states that are confined to the surface forming a nearly 2D electron density layer. However, it was argued that these systems could not support low-energy collective excitations because these would be screened out by the underlying bulk electrons. Here we show that, in contrast to expectations, a low-energy collective excitation mode can be found on bare metal surfaces. The experiment was performed in an ultrahigh vacuum apparatus equipped with an angle-resolved high resolution electron energy loss (EEL) spectrometer for Be(0001) at room temperature. Figure 1 shows typical angle-resolved EEL spectra taken along the ΓM direction for positive values of the momentum transfer qıı. A broad peak is observed to disperse as a function of qıı and the energy of this mode is found to approach zero linearly for vanishing qıı values. Our experimental data clearly show the acoustic-like character of this excitation Figure 1: Families of angle-resolved EEL spectra. Each specwithin the limits of the experimental errors. Many metal surfaces such as Be(0001) and the (111) surfaces of noble metals support a partially occupied band of Shockley

40 CFM SCIENTIFIC ACTIVITY

trum corresponds to a different electron momentum transfer component parallel to the surface qıı.

Nature 448, 57 (2007)

Electronic Properties at the Nanoscale

surface states with energies near the Fermi level. Here we show that the experimental data can be interpreted as a novel collective electronic excitation, acoustic surface plasmon (ASP), of the quasi-2D surface charge distribution if a full non-local dynamical screening at the surface is considered. Information on collective electronic excitations at surfaces is obtained from the peak position of the imaginary part of the surface response function which depends on q覺覺 and frequency. We calculate first the single particle energies and wave functions which describe the surface band structure. With these wave functions and energies we then compute the surface response function. We are able to reproduce the experimental dispersion quantitatively by employing an ab-initio description of the surface electronic structure which greatly increases our confidence in the interpretation of the experiment.

2007

ASP results from the interplay of the partially occupied electronic surface state, acting as a 2D electron density overlapping in the same region of space with the bulk electron gas, and the long-range Coulomb interaction manifested in the form of 3D dynamical screening of the 2D surface electron density. It corresponds to the out-of-phase charge oscillations between 2D and 3D subsystems at the metal surface and its dispersion is mainly determined by the surface-state Fermi velocity vF. Figure 2 shows these oscillations in comparison with conventional Friedel charge oscillations. ASPs, as reported here, owe their existence to the non-local screening due to bulk electrons at surfaces characterized by a partially occupied surface-state band lying in a wide bulk energy gap and as such they should be a common phenomenon on many metal surfaces. Moreover, due to the acoustic-like dispersion, it will affect the electron dynamics near the Fermi level much more dramatically than regular 2D plasmons. The possibility to excite this collective mode at very low energies can therefore lead to new situations at metal surfaces due to the competition between the incoherent electron-hole excitations and the new collective coherent mode. Many phenomena, such as electron, phonon and adsorbate dynamics as well as chemical reactions with characteristic energies lower than few eV can be significantly influenced by the opening of a new low-energy decay channel such as ASP. Of particular interest is the interaction of the ASP with light as this new mode can serve as a tool to confine light on surface areas of a few nanometers in a broad frequency range up to optical frequencies.

Figure 2: Charge density oscillations at the metal surface corresponding to acoustic surface plasmon (top) in comparison with conventional Friedel oscillations (bottom).

SCIENTIFIC ACTIVITY CFM 41

Highlight

Dimensionality effects in the optics of boron nitride nanostructures: applications for optoelectronic devices L. Wirtz, C. Attacalite, A. Marini, and A. Rubio

We illustrate the effect of dimensionality and electron-hole attraction in boron nitride (BN) compounds. The optical absorption spectra of BN nanotubes are dominated by strongly bound excitons. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed â&#x20AC;&#x153;optical gapâ&#x20AC;? constancy for different tubes and bulk hexagonal BN. Furthermore, the levels which are responsible for defect-mediated photo-luminescence are shifted by the electric field making BN nanotubes excellent candidates for optoelectronic applications in the UV and below. Boron nitride is currently used as a coating material for reactors and as an insulating material. However, its intriguing electronic properties, which include high resistance, and blue light emission make it a potentially useful material for the development of optoelectronics in optical data storage media and as high resolution UV lasers as well as in telecommunications. Boron nitride is isoelectronic with carbon and so can exist in isomorphic forms equivalent to diamond, graphite, and even the spherical fullerenes and the cylindrical tubes. Specifically, hexagonal boron nitride is analogous to graphite, but whereas graphite is electrically conductive, hexagonal BN is an insulator. The optical properties of BN nanotubes are quite unusual and cannot be explained by conventional theories. Because of the reduced dimensionality of the nanotubes, both quasiparticle and excitonic many-electron effects are extraordinarily important in carbon nanotubes and BN nanotubes. A striking effect is observed in the Figure: the electron-hole attraction modifies strongly the independent particle spectra (RPA) concentrating most of the oscillator strength in one active excitonic peak. The position of this peak is rather insensitive to the dimensionality

42 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 96, 126104 (2006)

Electronic Properties at the Nanoscale

2006

of the system, in contrast to the RPA calculation (not shown), where the shape of the spectra of the nanotubes depends strongly on the nanotube diameter. The main effect of the dimensionality appears in the onset of the continuum excitations and in the set of excitonic series above the main active peak. In spite of the fact that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk BN to 3 eV in the hypothetical (2, 2) tube, the position of the first optically active excitonic peak is almost independent of the tube radius and system dimensionality. The reason for this subtle cancellation of dimensionality effects in the optical absorption stems from the strongly localized nature of the exciton (see Figure). Experimental data and calculations show an outstanding agreement, not only on the constancy of the band gap but on the whole spectral function. We remark that dimensionality effects would be more noticeable in other spectroscopic measurements, such as photoemission spectroscopy, where one mainly maps the quasiparticle spectrum. In particular the quasi-particle band-gap will vary strongly with dimensionality, opening up as the dimensionality is reduced. The situation is different in carbon nanotubes, where excitonic effects are also very important but they depend on the specific nature of the tube. Even though the bandgap of the tubes decreases strongly as a function of the electric field strength, the absorption spectrum remains remarkably constant up to high field-strength. However, we have recently found that defect-levels within the gap are shifted by the electric field. This may have a strong impact on defect-mediated photo-luminescence and opens up the road for the use of BN nano-tubes as optoelectronic devices (emission tuneable from the UV to the visible regime with high yield).

SCIENTIFIC ACTIVITY CFM 43

Highlight

Direct observation of the electron dynamics in the attosecond domain A. Föhlisch, P. Feulner, F. Hennies, A. Fink, D. Menzel, D. Sánchez-Portal, P.M. Echenique and W. Wurth

How long does it take for an electron to hop between atoms? For the studied system, an ordered structure of sulphur atoms deposited on the Ru(00001) surface, it turned out to be a very short time of about 320 attoseconds or 320x10-18 seconds. This is one of the shortest processes ever measured in solid state physics. However, the measurement was performed directly in time domain. This was only possible due to the use of an appropriate “clock”, which in this case was chosen as the decay time of an internal hole of the sulphur atom. This technique is known as “core-hole-clock” spectroscopy, and in this work its resolution was signiﬁcantly increased by the use of Coster-Kronig transitions. The experimentalist used X-ray pulses to excite an electron of sulphur to an electronic state where it is unstable and tends to move away from the sulphur atom into the ruthenium substrate. In this excited state the sulphur atom is also unstable against a Coster-Kronig autoionization process. This decay process takes place in a similar (although somewhat longer) time scale than the sulphur-ruthenium hopping, and produces a distinct signal that can be clearly measured. In fact, the autoionization produces two different signals (peaks) depending on whether the initial electron has already left the atom or not when the autoionization takes place. The key is then to measure the relative intensities of these two peaks, and the sulphur-ruthenium hopping time can be extracted from this intensity ratio. This measurement has been performed by a group of researchers from several German laboratories, the work being directed by Prof. Wilfried Wurth from Hamburg University. The researchers from the CFM simultaneously developed a method to calculate the charge-transfer times of electrons initially residing in excited states of adsorbates to the corresponding metallic substrates. The calculations were based on state-of-the-art electronic structure calculations, using the so-called density-functional theory, to compute the details of the combined adsorbate-substrate system. These results were then combined with calculations of the bulk of the substrate material to obtain the Green’s function of the semi-inﬁnite system using recursive techniques. The calculations are thus based on a realistic description of the electronic structure of both systems, the substrate and the adsorbate, and the interaction between them. This allows to make predictions about the charge-transfer rates in different systems and to understand in

44 CFM SCIENTIFIC ACTIVITY

Nature 436, 373 (2005)

Electronic Properties at the Nanoscale

detail the dynamics of electrons at surfaces. This scheme was then applied to study the sulphur covered ruthenium substrate. It was confirmed that for the particular set-up used in the experiments, the charge-transfer time was indeed well below 1 femtosecond (10-15 seconds) and close to the measured 320 attoseconds. They also predicted the variation of the observed charge-transfer time with the polarization of the excitation light (see the figure). This effect still waits for experimental verification. This theoretical method has also been applied to unveil the importance of the elastic contribution to the total widths of the quantum well states at alkali overlayers on Cu(111), allowing to explain the spectra obtained with scanning tunneling spectroscopy (STS) in such surfaces. More recently the case of Ar monolayers on Ru(0001) has been also studied, finding again values and trends for the charge-transfer times in good agreement with the core-hole-clock experiments. Results showing the different behavior of electrons with different spins in magnetic systems have also been obtained. This provides crucial information for developing future electronic devices based on the spin of the electrons, a field known as ‘spintronics’.

2005

Figures. Panel (a) shows the c(4x2) Ru(0001) surface. Different excitation geometries translate to different initial electronic wavepackets. The initial wavepackets are constructed by projecting linear combinations of the sulphur 3p states onto the relevant energy window. Panels (b) and (c) show the electron density associated with “pz” and “px” orbitals. Panel (e) shows the charge transfer time as a function of the symmetry of the initial wavepacket (i.e. the field polarization in the experiment, see panel (d)).

SCIENTIFIC ACTIVITY CFM 45

Research Lines

Photonics The research line on Photonics at the CFM deals with the study of the interaction of radiation and matter from two different and complementary approaches: (i) the interaction of light with metallic and semiconductor nanostructures to confine and engineer electromagnetic fields on the nanoscale, and (ii) the research on the optical properties of new materials and elements that provide improved properties in a variety of lasing effects, as well as the design of novel photonic structures that provide laser confinement for bioimaging. The line is composed by two different sublines of research, including theoretical and experimental activity: Nanophotonics, deals mainly with the description of the optical properties of nanoscale structures: i) Nanoparticle plasmonics in metallic nanosystems is one of the main aspects of research in this line. The excitation of surface plasmons in nanoscale metallic particles allows for an effective squeezing of light into the nanoscale, assisting in field-enhanced spectroscopy and microscopy. Among other techniques theoretically studied we can cite Surface-Enhanced Raman Scattering, Surface-enhanced Infrared Absorption, Electron Energy Loss spectroscopy, Scattering-type Scanning near field Microscopy, Scanning Tunneling Microscopy, and surface-enhanced molecular fluorescence. ii) Semiconductor low-dimensional systems is another set of nanoscale structures that are covered. The electronic structure and optical properties of semiconductor quantum dots (nanocrystals) and quantum wells can be theoretically described, and experimental results of photoluminescence can be related to the theoretical predictions. iii) Experimentally, mechanisms of energy transfer and conversion in the nanoscale are studied using absorption and fluorescence spectroscopy, fluorescence lifetime imaging, fluorescence correlation spectroscopy, and antibunching setups. Laser Physics and Photonic Materials, is located in the Department of Applied Physics of the School of Engineering of the University of the Basque Country (UPV/EHU) in Bilbao, and devotes the research efforts mainly to the optoelectronic properties of new materials and structures for solid state lasing and photonic crystal properties. This subline devotes its research efforts to the study of dielectric materials and elements that improve the lasing properties in a variety of materials. Its activity also covers the development of a complete set of high resolution techniques, the development of new low-energy phonon rare earth-doped dielectric materials for energy converters and/or solid state laser cooling applications, and the probing, characterizing, and modeling transport and/or confinement of ultrafast ultra-intense laser light in inhomogeneous (nanomicro) dielectric materials doped with optically active centers for nanosensors, displays, and bioimaging applications.

46 CFM SCIENTIFIC ACTIVITY

C URR E N T AC TI VI T I E S Optical response of metallic nanoantennas in a variety of spectroscopy and microscopy configurations. Infrared and TeraHertz response of phononic and semiconductor nanostructures. Spectroscopy and photonic applications of nano-scale functional units. Absorption and fluorescence spectroscopy, fluorescence lifetime imaging, and fluorescence correlation spectroscopy. Improvement of ultrafast time resolved experimental techniques devoted to the study of optical nano-micro optical structures based on optically active dielectric materials. Synthesis, optical characterization, and development of vitro, vitro-ceramic, and crystalline materials for VIS and near IR optoelectronic applications. Tailored micro-nano photonic structures for solid state optical refrigeration and optoelectronic applications.

Financial support has been provided by various resources. Among them are: FP7-Health-F5-2009241818, EUI2008-03816, MAT2009-14282-C02-02, IT-331-07, and Consolider SAUUL 2007-2012.

2010

The general goal of this research line is to develop research capabilities in the generic study of the optoelectronic properties of novel and complex materials and structures that might have direct impact in a variety of disciplines such as in Materials Science, Health Sciences and Nanotechnology. To achieve this objective, the line investigates the optical response of metallic and semiconductor nanoscale structures, acting as effective optical nanoantennas, and develops new photonic materials for solid state optoelectronic devices based on optically active nano-micro dielectric structures tailored on demand by using ultrafast linear and/or nonlinear optical writing. Furthermore, particular interest is placed into the spectroscopy and photonic applications of nano-scale functional units, including semiconductor quantum dots and quantum wires, metal nanoparticles, wires and nanoantenas and organic/inorganic nano-hybrid systems. Our approach always considers the possible technological applications that could be derived from our basic research.

Our Research Facilities Nanophotonics Lab Scanning confocal time-resolved photoluminescence setup (MicroTime200, PicoQuant) providing single molecule sensitivity and high temporal resolution. Range of application includes Fluorescence Lifetime Imaging (FLIM), Fluorescence Correlation Spectroscopy (FCS), Forster Resonance Energy Transfer (FRET), Fluorescence Lifetime Measurements, Fluorescence Anisotropy and Intensity Time Traces.

Spectroscopy Techniques Spectroscopic equipment (Cary50, Varian) for measurement of energy transfer and conversion.

Laser Spectroscopy Lab Continuous and time-resolved (with nano-pico excitation laser sources) spectroscopies with high spectral resolution in the UV-VIS-IR domains together with low temperature facilities (2K). Home made photoacoustic spectrometer.

Ultrafast Spectroscopy Lab Tunable femtosecond sources (with regenerative ampliﬁcation) in the IR domain with shigh speed detectors in the picosecond domain (Streak camera). Multiphoton microscope with time-resolved spectroscopic facilities.

Material Synthesis Lab Crystal growth facilities by using home made Bridgman and Czochralski fournaces.

Computing Facilities for Calculation of Electromagnetic Response Several computing clusters at CFM and other institutions (such as DIPC) under collaborative research. Several scientific codes for solving Maxwell equations, based on finite differences in time domain (e.g., Lumerical solutions), discrete dipole approximation (DDA), etc.

Development of Scientific Software Development of own scientiﬁc software for calculation of electromagnetic response.

48 CFM SCIENTIFIC ACTIVITY

Photonics

2010 SCIENTIFIC ACTIVITY CFM 49

Highlight

Supramolecular environment-dependent electronic properties of metal-organic interfaces M. Schnell, A. Garcia-Etxarri, A. J. Huber, K. Crozier, J. Aizpurua and R. Hillenbrand

An innovative method for controlling light on the nanoscale by adopting tuning concepts from radio-frequency technology is presented. The method opens the door for targeted design of antenna-based applications including highly sensitive biosensors and extremely fast photo-detectors for biomedical diagnostics and information processing. An antenna is a device designed to transmit or receive electromagnetic waves. Radio frequency antennas find wide use in systems such as radio and television broadcasting, point-to-point radio communication, wireless LAN, radar, and space exploration. In turn, an optical antenna is a device which acts as an effective receiver and transmitter of visible or infrared light. It has the ability to concentrate (focus) light to tiny spots of nanometer-scale dimensions, which is several orders of magnitude smaller than what conventional lenses can achieve. Tiny objects such as molecules or semiconductors that are placed into these so-called “hot spots” of the antenna can efficiently interact with light. Therefore optical antennas boost single molecule spectroscopy or signal-tonoise in detector applications. In this study, the researchers studied a special type of infrared antennas, featuring a very narrow gap at the center. These so called gap-antennas generate a very intense “hot spot” inside the gap, allowing for highly efficient nano-focusing of light. To study how the presence of matter inside the gap (the “load”) affects the antenna behavior, the researchers fabricated small metal bridges inside the gap (Figure b). They mapped the near-field oscillations of the different antennas with a modified version of the scattering-type near-field microscope that the Max Planck and nanoGUNE researchers had pioneered over the last decade. For this work, they chose dielectric tips and operated in transmission mode, allowing for imaging local antenna fields in details as small as 50 nm without disturbing the antenna. By monitoring the near-field oscillations of the different antennas with this novel near-field microscope, it is possible to directly visualize how matter inside the gap affects the antenna response. The effect could find interesting applications for tuning of optical antennas. The nanooptics group from CFM fully confirmed and helped to understand the experimental results by means of full electrodynamic calculations. The calculated maps of the antenna fields are in good agreement with the experimentally observed images. The simulations add deep insights into the dependence of the antenna modes on the bridging, thus confirming the validity and robustness of the “loading” concept to manipulate and control nanoscale local fields in optics.

50 CFM SCIENTIFIC ACTIVITY

Nature Photonics 3, 287-291 (2009)

Photonics

2009

Furthermore, the researchers applied the well developed radioâ&#x20AC;&#x201C;frequency antenna design concepts to visible and infrared frequencies, and explained the behavior of the loaded antennas within the framework of optical circuit theory. A simple circuit model showed remarkable agreement with the results of the numerical calculations of the optical resonances. By extending circuit theory to visible and infrared frequencies, the design of novel photonic devices and detectors will become more efficient. This bridges the gap between these two disciplines. With this work, the researchers provide first experimental evidence that the local antenna fields can be controlled by gap-loading. This opens the door for designing near-field patterns in the nanoscale by load manipulation, without the need to change antenna length, which could be highly valuable for the development of compact and integrated nanophotonic devices.

Near-field microscope images of loaded infrared antennas. The bottom line depicts the topography, whereas the upper line plots the scanned near-field images. Figure a) shows a metal nanorod that can be considered the most simple dipole antenna. The near-field image clearly shows the dipolar oscillation mode with positive fields in red and negative fields in blue color. By introducing a narrow gap at the center of the nanorod thus altering the â&#x20AC;&#x153;antenna loadâ&#x20AC;? (Figure c), two dipolar-like modes are obtained. When the gap is connected with a small metal bridge (Figure b), the dipole oscillation mode of Figure a) can be restored as the near-field image clearly reveals.

SCIENTIFIC ACTIVITY CFM 51

Highlight

Resonant plasmonic and vibrational coupling in a tailored nanoantenna for infrared detection F. Neubrech, A. Pucci, T. W. Cornelius, S. Karim, A. Garcia-Etxarri, and J. Aizpurua

A novel resonant mechanism involving the interference of a broadband plasmon with the narrow-band vibration from molecules is presented. With the use of this concept, the authors demonstrate experimentally the enormous enhancement of the vibrational signals from less than one attomol of molecules on individual gold nanowires, tailored to act as plasmonic nanoantennas in the infrared. Vibrational spectroscopy of molecules is of general importance in natural sciences, medicine, and technology. Direct infrared (IR) observation of molecular vibrations from a reduced number of molecules is a current challenge in all these fields. The respective sensitivity can be increased by several orders of magnitude with the use of surface-enhanced scattering techniques such as surface-enhanced Raman scattering (SERS) and surface-enhanced IR absorption (SEIRA). In this study, the authors make use of IR antennas to boost the sensitivity of a SEIRA experiment. An IR antenna is a metallic nanostructure that acts as an effective receiver and transmitter of infrared light. It has the ability to confine the incident electromagnetic radiation to tiny spots of nanometer-scale dimensions (hot spots). This nanoscale concentration of the light permits to sense a much smaller amount of molecules than a regular SEIRA experiment. This work shows both theoretical and experimentally that the effect of the resonant coupling of an individual plasmonic IR nanoantenna with the vibrational excitation of small number of molecules produces a different type of resonant SEIRA with unprecedented signal enhancement of 5 orders of magnitude, which means attomol sensitivity. The enhancing effect occurs only when the resonant interaction between both excitations (antenna and molecular vibration) is achieved, as proven by calculations. To achieve a completely resonant situation, the length L of the nanoantenna is designed to hold a plasmonic resonance exactly matching the spectral position of the vibrational fingerprints of the molecules. Because of the finite negative value of the dielectric response of gold in the IR, antenna resonances in the Îźm range of the spectrum appear for slightly shorter L than the ideal half-wave dipole antenna length. With help of exact EM calculations, carried out by the nanophotonics group of the CFM, that correctly predict the spectral resonance position of such a system, the authors are able to engineer the geometrical characteristics of the nano-antenna to obtain the resonance at the required IR wave-length and measure the vibrational signal of the molecules with unprecedent sensitivity.

52 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 101, 157403 (2008)

Photonics

2008

Figure 1. Sketch showing the experimental setup. A monolayer of octadecanthiol (ODT) molecules is deposited on a single IR resonant antenna. The system is illuminated with light polarized parallel to the antenna axis, and the transmittance of the system is measured.

Figure 2. a) Scanning electron micrograph of a gold NW with similar dimensions as used in this study. b) Relative IR transmittance in the spectral region of the fundamental resonance of a gold NW with one ODT monolayer for parallel ( || ) and perpendicular polarization (⊥). A CaF2 substrate is used. The broadband plasmonic resonance is observed around λ≈3.6μm.

SCIENTIFIC ACTIVITY CFM 53

Highlight

Anti-stokes laser cooling in bulk erbium-doped materials J. FernĂĄndez, A.J. GarcĂa-Adeva, and R. Balda

Lasers are commonly known as sources of heatâ&#x20AC;&#x201D;used to burn or cut through tissue and other materials, but when shined on certain solids doped with rare-earth ions, a laser can cool down the material. We have recently achieved this effect in certain solids doped with Er3+ ions at powers and wavelengths of the incident laser light reachable by conventional laser diodes, which opens a pathway toward developing small solid-state-refrigerators for dissipating heat in optical telecommunication optoelectronic devices. The basic principle that anti-Stokes fluorescence might be used to cool a material was first postulated by P. Pringsheim in 1929. Twenty years later A. Kastler suggested that rare-earth-doped crystals might provide a way to obtain solid-state cooling by anti-Stokes emission (CASE). An anti-Stokes emission occurs when a material emits more energy than it absorbs. The key is to shine photons onto the material that fall short of the energy needed to excite the rare earth ions to a higher energy level. The material uses the energy from thermal vibrations to make up the difference. Whenever a quantum of these thermal vibrations is absorbed, an ion is excited to a higher energy state and then fluoresces, carrying energy out of the system and cooling the material. It was not until 1995 that the first solid-state CASE was convincingly proven by Epstein and coworkers in an ytterbium-doped heavy-metal fluoride glass. Since then, just a few other systems, using the ions ytterbium and thulium, have been shown to cool via anti-Stokes emission. In most of the materials studied, the presence of nonradiative processes hindered the CASE performance. As a rule of thumb a negligible impurity parasitic absorption and near-unity quantum efficiency of the anti-Stokes emission from the rare-earth levels involved in the cooling process are required, so that nonradiative transition probabilities by multiphonon emission or whatever other heat generating process remain as low as possible. Laser cooling of rare-earth-doped materials could have many applications. The simplest and probably most profitable one is for developing cryocoolers for the microprocessors of personal computers. Other important applications of this type of laser cooling are, for example, the development of radiation-balanced laser that use dual wavelength pumping to offset the heat generated by the pump laser. Also, this could have many applications in bioimaging and phototherapy, where this dual wavelength pumping could also partially offset the heat that could otherwise damage the living specimen under study. Unfortunately, these applications are still way ahead down the road so, in the meantime, a number of research groups are trying to investigate novel materials doped with different rare-earth

54 CFM SCIENTIFIC ACTIVITY

SPIE: Laser Cooling Sol. (eds Epstein, R. I. & Sheik-Bahae, M.) 6461, 646102 (2007) Physical Review Letters 97, 033001-033004 (2006)

Photonics

ions amenable of efficient laser cooling. Erbium, in particular, has always been an attractive ion to researchers. Its excited energy state requires light 1.5 microns in wavelength, which is used in optical communications. But erbium has a more complicated electronic energy scheme than the other two ions, which made some researchers skeptical that anti-Stokes cooling could be achieved in erbium-doped materials.

Figure. 1: Time evolution of the average temperature of the Er3+:KPb2Cl5 sample at 870 nm. The insets show colormaps of the temperature field of the whole system (sample plus cryostat) at two different times as measured with the thermal camera. The rectangle in the upper inset delimits the area used for calculating the average temperature of the sample.

2007

In spite of these difficulties, our group recently demonstrated anti-Stokes laser cooling on two new low phonon materials doped with erbium which were synthesized in our laboratory: a potassium lead pentachloride and a heavy-metal fluorochloride glass. We focused a titanium-sapphire laser onto the samples and mapped the temperature with an infrared camera. The typical pictures taken by this device look like the ones shown in the insets of Figure 1 for the Er-doped crystal sample for two different times after irradiation started. The sample color changes between these two instants of time and that indicates a slight decrease of its temperature. The main part of this figure depicts the average temperature of the sample as a function of time. It is easy to see that this average temperature dropped by around 0.7ยบ C after 25 minutes of laser irradiation. Interestingly, after those 25 minutes we shut off the laser and this shows up in this as an upturn in the temperature of the sample. Similar results are obtained for the glass sample, as shown in Figure 2. The drops in the average temperature were small: 0.7ยบ C for the crystal and 0.5ยบ C for the glass, but they have to be put into context: this was more like a proof of concept that these materials could be cooled. The Er concentrations were minute and no attempt was made to optimize the geometry of the experiment to maximize the cooling efficiency. The ultimate reason why this effect was achieved is that both the crystal and glass samples were extremely pure, which minimized the effect of background absorption processes that contribute to heating.

Figure. 2: Time evolution of the average temperature of the Er3+:CNBZn sample at 860 nm. The insets show colormaps of the temperature field of the whole system (sample plus cryostat) at two different times as measured with the thermal camera. The rectangle in the upper inset delimits the area used for calculating the average temperature of the sample.

SCIENTIFIC ACTIVITY CFM 55

Highlight

Infrared imaging of single nanoparticles via strong field enhancement in a scanning nanogap A. Cvitkovic, N. Ocelic, J. Aizpurua, R. Guckenberger, and R. Hillenbrand

We demonstrate nanoscale resolved infrared imaging of single nanoparticles employing near-field coupling in the nanoscopic gap between the metal tip of a scattering-type nearfield optical microscope and the substrate supporting the particles. Experimental and theoretical evidence is provided that highly reflecting or polariton-resonant substrates strongly enhance the near-field optical particle contrast. Using Si substrates we succeeded in detecting Au particles as small as 8 nm (λ/1000) at midinfrared wavelengths of about ~10 μm. Our results open the door to infrared spectroscopy of individual nanoparticles, nanocrystals, or macromolecules. Optical antennas such as plasmon resonant metal particles, engineered micro- and nanostructures or scanning probe tips allow for efficient conversion of propagating light into nanoscaleconfined (and strongly enhanced) optical fields. They are therefore the key elements in the development of highly sensitive optical (bio)sensors, nanoscale resolution near-field optical microscopy and infrared nano-spectroscopy. The local field-enhancement can be significantly increased by optical near-field coupling of such (nano)structures separated by a nanoscopic gap. To cite some examples, extraordinary high optical field enhancements inside nanogaps allow for single molecule Raman spectroscopy, two-photon excited photoluminescence or white-light super-continuum generation. Moreover, the interest to operate at infrared frequencies is motivated by the fascinating prospects of performing direct vibrational spectroscopy for chemical identification of individual nanoscale objects. Here we demonstrate a simple but efficient optical microscopy concept that exploits the strong field enhancement in a scanning nano-gap for highly sensitive and nanoscale resolved optical imaging. It is realized by a scattering-type near-field microscope (s-SNOM) where imaging is performed by recording light scattering from optical probes like metal nanoparticles or metal tips (Figure 1(a)). Usually, the objects to be imaged are adsorbed on a low-dielectric substrate (e.g. glass) and the near-field coupling between tip and substrate is weak. By employing highly reflecting substrates, the near-field optical contrast of nanoscale objects can be strongly enhanced. The application of this improved near-field optical tip-substrate coupling to generate both strongly enhanced and confined optical fields, enables for the first time infrared microscopy of single gold nanoparticles with diameters dAu as small as 8 nm (λ/1000) at wavelengths of about ~10 μm. The extremely weak scattering cross section Csca of the particles at this wavelength (Csca<10-20 cm2) due to the scaling Csca∝d6/λ4 prevented infrared analysis of single nanoparticles up to date, as the signals vanished far below the background level. With use of the scanning-nanogap configuration presented here, we overcome this limitation. A series of experiments with Au nanoparticles show that the use of a substrate with a “tuned” optical response provides significant improvement both in absolute signal and contrast of the nanoparticles. Three different

56 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 97, 060801 (2006)

Photonics

(a)

(b)

(a)

(c)

(b)

Figure 2

2006

Figure 1

types of substrates are used: (i) a weak dielectric such as SiC at 1080 cm-1 (ε≈3), (ii) a nearly perfectly conducting mirror (ε≈-5000+1000i) and (iii) a phonon-polariton resonant substrate, such as SiC at 927cm-1 (ε≈-2). The improvement in signal and contrast for the latter can be observed in Figure 1(b) and (c). This effect is explained by the strong near-field coupling between tip apex and substrate yielding highly concentrated optical fields in the gap for probing the objects. To support the experimental findings, we perform full electrodynamic calculations of the electromagnetic field enhancement at the scanning nanocavity with and without the presence of the particle for a perfectly conductive substrate and for a resonant substrate. We first calculate the near-field distribution for a Pt-tip above a Au surface showing field concentration at the tip apex (Figure 2(a)). Due to the near-field coupling with the Au mirror the fields are enhanced by a factor of 4 compared to an isolated tip. In case a Au particle is placed inside the gap the fields increase by another factor of 5 (Figure 2(b)). The main spots of enhancement are thereby located at the particle-substrate and particle-tip junctions. Replacing the Au mirror by a SiC substrate the excitation of phonon-polaritons in the SiC further increases the near-field coupling which additionally enhances the fields by a factor of about 10 (Figure 2(c)). This enhancing effect is totally consistent with the experimental findings. The tip-substrate coupling in scattering-type near-field optical microscopy presented here enables for the first time nanoscale resolved infrared imaging of nanoparticles even below 10 nm in diameter. The near-field optical particle contrast can be strongly enhanced by highly reflecting substrates such as Au and Si. Particularly strong particle contrasts are achieved by resonant nearfield coupling provided, for example, by phonon-polariton excitation in a SiC substrate. These results open the door to a variety of applications in high-resolution imaging of nanoscale objects (e.g. gold biolabels) and in infrared near-field spectroscopy of thin films and organic as well as biological nanoparticles.

SCIENTIFIC ACTIVITY CFM 57

Highlight

Tunneling mechanism of light transmission through metallic films F.J. García de Abajo, G. Gomez-Santos, L.A. Blanco, A.G. Borisov, and S.V. Shabanov

Researchers at CFM have shown that light transmission through metallic ﬁlms can be enhanced by coupling to resonances localized in dielectric inclusions, paving the way towards driving light deep inside metals. When light illuminates a metallic film, the absorption produced at the metal prevents light to be transmitted through the film. In this work it is shown how the transmission of light in a thin film can be assisted by tunneling between resonating buried dielectric inclusions within the film. This mechanism is illustrated by arrays of Si spheres embedded in a silver film. Strong transmission peaks are observed near the Mie resonances of the spheres. The interaction among various planes of spheres and interference effects between these resonances and the surface plasmons of silver lead to mixing and splitting of the resonances. Light circuits based upon this mechanism can be envisioned. In this case, transmission is limited only by absorption. For small spheres, the effective dielectric constant of the resulting material can be tuned to values close to unity. When the inclusions are small compared to the wavelength, the resulting metamaterial can be made invisible (i.e., εeff = 1) if metal absorption is compensated by doping the dielectric with active atoms under inversion population conditions. A speciﬁc design for such invisible material at wavelengths in the visible is presented in this work. Actually, structures insensitive to microwaves should also be realizable following similar concepts due to smaller absorption in this range and to the use of reradiating active elements in the millimeter scale.

58 CFM SCIENTIFIC ACTIVITY

Physical Review Letters 95, 067403 (2005)

Photonics

2005

Figure: Left: Transversal section of a Ag film containing a buried square planar array of 150 nm Si spheres in square-lattice configuration. Right: Transmittance through the film described to the left under normal incidence as a function of wavelength and lattice constant. The transmittance is normalized to the projected area of the spheres. The solid curves are given by the condition that the momentum of the planar surface plasmon of Ag matches some reciprocal lattice vector of the sphere lattice. The right inset is a blowup of an interference region, and the left inset shows the cross section along the segment AB.

SCIENTIFIC ACTIVITY CFM 59

Research Lines

Polymers and Soft Matter

This line of research, led by Professor J. Colmenero, extends the activity of the group of â&#x20AC;&#x2DC;Polymers and non-Crystalline Materialsâ&#x20AC;&#x2122;, which exists since 1985. Taking inspirations from classical polymer science, soft matter science and the physics of condensed matter, this group has developed over last years a robust and pioneering methodology to investigate structure and dynamics of polymer and glass-forming systems in general at different length and time scales. This methodology is based on the combination of relaxation techniques, neutron and X-ray scattering, microscopy techniques and molecular dynamics simulations. The organization of the group is in fact driven by this methodology and the staff of the group is composed of experts in different techniques/ methods, all of them being involved in the scientific objectives defined at any time. Recently, the group has strengthened its capabilities in chemical synthesis oriented to polymers. These capabilities are of utmost importance to break into the general arena of soft matter sciences. The development of new materials of increasing complexity based on polymers and soft matter, poses challenging problems to basic sciences. The relationship between structure and dynamics at different length and time scales, the understanding of the interplay of geometry and topology, the characterization of the interfacial features and the dynamics at the interfacial level, the new confinement effects, the way local friction arises in crowded environments that are chemically heterogeneous, are, among others, fundamental problems but of utmost importance for the future development of novel technologies based on such materials. A combination of experimental and, theoretical and simulation efforts, together with the development of advanced chemical synthesis routes, is essential to progress in this interdisciplinary area. The general scientific objective of the group is to achieve a fundamental understanding of the interplay between structure and dynamics at different length and time scales (micro, nano, meso, macro) in systems of increasing complexity based on polymers and soft matter, in particular, multi-component, nano-structured and biopolymer materials. These materials exhibit complex dynamics and rheology and, in many cases, show hierarchical relaxations over many different timescales. This in turn affects the processing and properties of the final materials. In order to ra-

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tionally design appropriate materials and processes for various technological applications, a rigorous knowledge based approach is needed. This is especially urgent in the face of current the proposed use of these materials in nano-structured composites for smart applications in devices, electronics and high performance applications.

2010

opportunities offered by tailored molecular engineering of polymers at the industrial scale and

The scientific strategy of the group is based on three main points: Unique methodology based on the combination of different experimental techniques (relaxation, scattering and microscopy) and computer simulation. Development of advanced polymer oriented chemical synthesis. Well-established collaborations with well-known groups in the field, in particular with those showing complementary capabilities. C URR E N T AC TI VI T I E S Two-component miscible systems Water in polymers and biological systems Nano-structured systems: structure and dynamics Nano-structured systems: kinetics of self-assembly Chemical synthesis: routes to “all-polymers nanocomposites” Development of instrumentation for dielectric measurements with nanoscale resolution based on EFM methods On the other hand, from the point of view of training, the main goal of the line is to provide young doctoral and post-doctoral researchers with the necessary interdisciplinary knowledge and experience in the field of soft materials properties–much needed throughout Europe–which will allow them to address some of the many scientific and technological challenges in the field.

Financial support has been provided by various resources. Among them are: SoftComp (Network of Excellence), DYNACOP (7th Framework Marie Curie Training Network) and ESMI (7th Framework, Coordination and Support Action for Integrated Activities). Support from industry is provided by Rhodia and Goodyear.

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Our Research Facilities Dielectric Spectroscopy Lab Different frequency and time-domain spectrometers covering more than 16th orders of magnitude in frequency/time. Molecular Spectroscopy Techniques Infrared Spectrometer FT-IR Terahertz Spectrometer Microscopy Lab Atomic Force Microscope (AFM) Optical/Confocal Microscope Desktop Scanning Electron Microscope X-ray Lab Small Angle X-Ray Scattering (SAXS) technique: Rigaku PSAXS-L Wide Angle X-Ray Scattering (WAXS) with the same instrument Thermal Analysis Techniques Differential Scanning Calorimetry (DSC) Pressure-Volume-Temperature (PVT) Thermogravimetric Analysis (TGA) Dilatometry (DIL) Mechanical Characterization Techniques Rheometry with simultaneous electric impedance analysis Miniature Material Tester Chemistry Lab Different techniques oriented to Polymer Synthesis and Click-Chemistry Techniques Frequently Used in Large Scale Facilities Inelastic and Quasielastic Neutron Scattering X-ray Scattering by Synchrotron Radiation Computing Facilities for Molecular Dynamics (MD) Simulations Several computing clusters at CFM and other institutions (like DIPC) under collaborative research. Software for atomistic and coarse-grained MD-simulations.

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Polymers and Soft Matter

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Highlight

The pathways of micelle formation R. Lund, L. Willner, M. Monkenbusch, P. Panine, Th. Narayanan, J. Colmenero, and D. Richter

For the first time, the spontaneous self-assembly of micelles are captured using small angle X-ray scattering techniques with a time resolution in the millisecond range. Detailed modelling shows that the data can be satisfactorily described using a rather simple nucleation and growth model where only one chain can be added at a time. In materials science and physical chemistry, self-assembly is an important route for manipulation and control for a rational design of nanostructures. Synthetic amphiphilic block copolymers belong to the family of self-assembling systems which, apart from the spontaneous self-assembly property, exhibits tuneablity via control over block composition, molecular weight and cosolvents. In order to fully understand and exploit the properties of self-assembled structures, the pathways of their formation need to be understood. So far, such a study has been exceedingly difficult if not impossible because of the lack of experimental techniques that are able to capture and resolve the early stage of this rapid process. Here we have taken advantage of advances in modern synchrotron radiation instrumentation and for the first time been able to capture and describe how self-assembly of amphiphilic block copolymers takes place in real time using the ID02 beamline at ESRF. Using block copolymers that are molecularly dissolved in an organic polar solvent, micellization can be induced by simply adding water. This process has been observed experimentally using the set-up illustrated in Figure 1, where a stopped flow apparatus is used to assure rapid mixing of the two components in a millisecond time scale. The reaction itself is monitored directly using fast X-ray shots with some millisecond time resolution that allowed the observation of the birth and growth of the micellar aggregates in time. The obtained scattering curves contain relevant structural characteristics of the micelles, such as sizes, volumes and density profiles. The observed behavior can be quantitatively reproduced using a kinetic model involving insertion and expulsion of single block polymer chains (unimers) by combining classical nucleation and growth theory with the thermodynamic expression expected for block copolymers. It was assumed that only single molecules (unimers) can be taken up for each cluster at a time. As seen in the simultaneous fits in Figure 2 a), the model agrees very well with the experimentally observed growth. In the beginning a very fast initial nucleation, or primary micellization, that consumes all the unimers can be observed. The final stage of the micellization is governed by unimer exchange following a type of ripening mechanism where small micelles slowly dissolve to provide further unimers and the larger ones gradually grow. This goes on until the micelles approach the shallow minimum of the equilibrium size and the distribution narrows to reflect the thermodynamic equilibrium. This scenario is summarized schematically in Figure 2 b).

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Physical Review Letters, 102, 188301 (2009)

Polymers and Soft Matter

The excellent agreement with this model strongly suggests that the most effective way for micelle formation is simple addition of unimers from a homogeneous solution. This insight gives novel and valuable information of not only the formation and kinetic pathways of these structures but also the stability and lifetime of metastable nano-particles. This knowledge may be utilized for facile predictive design and manipulation of nano-structures in e.g. medicine or material science.

2009

Figure 1. Experimental set-up: The stopped flow set-up consists of two motorized syringes containing the reservoirs with polymer solution and water respectively. Equal amounts of the solution are mixed and then transferred to the observation capillary within a few milliseconds- thereafter the growth is detected by X-ray pulses.

Figure 2. (a) Time evolution of the mean aggregation number of micelles (P mean) for different concentrations of the block copolymer. Continuous lines represent fits to the nucleation and growth model. (b) Schematic representation of the micellization process involving a fast nucleation in which the unimer concentration is depleted and a slow growth to micelle/ unimer.

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Highlight

Entangledlike chain dynamics in nonentangled polymer blends with large dynamic asymmetry A.J. Moreno and J. Colmenero

Simulations of a nonentangled polymer blend with large dynamic asymmetry reveal novel features for chain relaxation of the confined fast component. The latter strongly resemble usual observations for entangled homopolymers. We suggest a more general frame, beyond reptation models, for dynamic features usually associated to entanglement effects. We have performed molecular dynamics simulations on a simple model for polymer blends (Figure 1). The selected values for the chain length N are in all cases much smaller than the entanglement length of the corresponding homopolymer. A large dynamic asymmetry between the two components in the blend induces strong confinement effects for the fast component. At odds with standard predictions of the Rouse model, strong nonexponential behaviour for the Rouse normal modes is observed for the confined fast component. From simple scaling arguments we infer that strong nonexponentiality is an intrinsic feature which does not arise from a simple distribution of elementary exponential processes. Despite simulated chains being much shorter than the entanglement length, strong dynamic asymmetry induces dynamic features, as anomalous scaling properties for the Rouse modes (see Figure 2), resembling observations in strongly entangled homopolymers. Very recent simulations of chemically realistic blends [Macromolecules 43, 3036 (2010)] confirm this observation, suggesting that this is a general feature of polymer blends with large dynamic asymmetry. This unusual behavior is associated to strong memory effects which break the Rouse-like assumption of time uncorrelation of the external forces acting on the tagged chain. The observed anomalous scaling laws for the Rouse modes strongly resemble predictions from recent theoretical approaches based on generalized Langevin equations (GLE). Within the approach of renormalized Rouse models for the memory kernel, nonexponentiality and anomalous scaling are directly connected to slow relaxation of density fluctuations around the tagged chain. The latter may be induced by entanglement, but data reported here for the fast component suggest that this is not a necessary ingredient. Analogies with entangledlike dynamics are indeed observed even for N = 4 monomers, provided that dynamic asymmetry in the blend is sufficiently strong. The results of this work suggest a more general frame, beyond usual reptation-based models, for chain relaxation features usually associated to entanglement effects. They also open new possibilities for the application of GLE methods in complex polymer mixtures.

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Physical Review Letters 100, 126001 (2008)

Polymers and Soft Matter

Figure 2. Main panel: For the fast B-component in the AB-blend, scaling of the relaxation times of the chain normal modes, τp, versus their wavelength N/p. Inset: Temperature (T) dependence for the ratio of the structural relaxation times of the slow A- and fast- B components, which quantifies dynamic asymmetry. N is the number of monomers per chain. DCM is the diffusivity of the chain center-of-mass. Each symbol code corresponds to a different temperature (see legend), and each color code to a different N. Lines describe power law behavior ~ (N/p)x. The exponent changes from standard Rouse behavior, x ≈ 2, at high T (weak dynamic asymmetry) to anomalous behavior, x ≈ 3.5, at low T (strong asymmetry).

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2008

Figure 1. Snapshot of a simulation cell. Green and orange spheres correspond to monomers of, respectively, the slow and fast components of the blend.

Highlight

Polymer at the glass transition: Relaxation needs neighbors D. Cangialosi, A. Alegría, G.A. Schwartz, and J. Colmenero

The molecular motion in a polymer becomes increasingly sluggish when approaching the glass transition from above. To rationalise the motion of polymer segments in such a sluggish environment, the concept of cooperativity has been invoked. We provide a route to evaluate the length scale associated to such a cooperative region. To do so we combine the Adam-Gibbs theory of the glass transition with the self-concentration concept. The resulting length scale is between 1-3 nm depending on the glass-forming polymer. The nature of the glass transition is one of the most important unsolved problems in condensed matter physics. Among the peculiar phenomena displayed by glass-forming liquids, the abrupt increase of the structural correlation time with decreasing temperature is one of the most intriguing. In this framework, more than 40 years ago Adam and Gibbs theorized that such a pronounced temperature dependence is due to a cooperative process involving several basic structural units forming cooperatively rearranging regions (CRR), which size increases with decreasing temperature. To determine the size of such CRR, we have incorporated the concept of self-concentration in the AG theory to polymer blends and polymer-mixture. The concept of self-concentration can be explained as follows (see Figure 1): when a volume is centred on the basic structural unit of the polymers of the mixture, the effective concentration (Øeff) will be larger than the macroscopic one (Ø). If the typical length scale associated to a relaxational process is such that Øeff is larger than Ø, the dynamics will be intermediate between that of the pure polymer and the average dynamics of the mixture. This is the case for the length scale associated to the glass transition. Thus the self-concentration concept constitutes an extremely sensitive tool when exploring length scales of the order of those expected for CRR. Starting from these premises we have developed a model combining the AG theory with the self-concentration concept. The model relies on the fitting of just one parameter (α), namely the proportionality constant between the cooperative length scale and the configurational entropy. The latter is a central parameter in the AG theory as its decrease with decreasing temperature controls the increase of both the relaxation time, observed experimentally, and the cooperative length scale. The configurational entropy can be obtained from standard calorimetric measurements. As the only unknown parameter is polymer specific, its knowledge allows extracting the cooperative length scale of glass-forming polymers.

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The Journal of Chemical Physics 123, 144908 (2005) Physical Review E 76, 011514 (2007)

Polymers and Soft Matter

Figure 1. Schematic illustration of the self-concentration concept.

To measure the segmental dynamics we have employed broadband dielectric spectroscopy (BDS). Precise determination of the specific heat of the pure components of the blends has been performed by modulated differential scanning calorimetry (MDSC).

2007

As an example, we show in Figure 2 the segmental dynamics of poly(vinyl acetate) (PVAc) in toluene. The two glass-formers display a rather large dynamic contrast being the glass transition temperature (Tg) of PVAc equal to 304K and that of toluene equal to 117K. Moreover, being all mixtures highly concentrated in PVAc, the dielectric response can be attributed to the segmental relaxation of PVAc in the mixture. From inspection of Figure 2, we clearly observe that the dynamics of PVAc is accelerated by the presence of the more mobile toluene. The acceleration is enhanced for blend with larger toluene content. These qualitative results are quantitatively captured by our model as indicated by the solid lines in Figure 2. The parameter α obtained from the fitting of the model is reported in the inset of Figure 2. Extrapolating to 100% PVAc allows obtaining the polymer specific α parameter. Figure 3 displays the cooperative length scale, obtained from the knowledge of α, as a function of temperature for several polymers. This length is between 1 and 3 nm for all polymers under consideration and, notably, is correlated with the flexibility of the polymer being larger for the most rigid one. This result implies a possible connection between the cooperative length scale and the inter-chain distance, which might be universal in glass-forming polymers.

Figure 2. Arrhenius plot for PVAc segmental dynamics in PVAc/ toluene systems and pure PVAc. The solid lines are the fits of the model. Inset: Variation of the α parameter with the average effective concentration of PVAc in various environments. The solid lines are linear fits to experimental data.

Figure 3. Size of CRR vs. the temperature normalized at the Tg for all investigated polymers.

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Highlight

Universal features of hydration water dynamics in solutions of polymers, biopolymers and glass-forming materials S. Cerveny, A. Alegría, and J. Colmenero

Water has physical and chemical properties essential for life since, besides stabilizing the biological structure; it enables bio-molecular motions and biological reactions. Therefore, it is of central importance to investigate the dynamics of water associated with biomolecules. Here, we report a set of 20 different water mixtures with very different hydrophilic substances. The temperature dependence of the water relaxation times exhibits a crossover from non-Arrhenius to Arrhenius behavior at the Tg-range of all the mixtures investigated so far. More interestingly, the temperature dependence of the relaxation times presents universal features both above and below the crossover temperature. The behavior of water closely associated to—or restricted by—other molecules and systems is a subject of very active research. The main driving force for these studies is that water in cells and living organisms is always linked to proteins and other bio-molecules and hydration seems to play a decisive role controlling the structure, stability and function of these systems. Thereby understanding hydrated systems in general and how the dynamics of water affects or control the properties of these systems are emerging questions of utmost importance. In relatively rich water mixtures (typically between 20 and 50% wt. water content), by dielectric spectroscopy, water dynamics shows two relaxation processes in the low temperature range (130K–250K), provided water crystallization is avoided (see Figure 1 for fructose/water solutions). Process I was considered to be due to the cooperative rearrangement of the whole system whereas the faster process II has usually been associated to the reorientation of water molecules in the solution. Our recent work confirms that in all these solutions (see Figure 2), the temperature dependence of the relaxation times corresponding to Process II exhibit a crossover from a non-Arrhenius behavior towards and Arrhenius dependence in the temperature range where differential scanning calorimetry shows the global glass transition (Tg). This result can be interpreted in the following way. When the temperature is decreased towards Tg, the global dynamics becomes frozen but water molecules still have a significant mobility to be detected. Below Tg, water molecules are in some way trapped in a frozen matrix and thereby their motions have to be restricted. As a consequence, the temperature dependence of the relaxation times is Arrhenius like.

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Physical Review Letters 97, 189802 (2006) Physical Review E 77, 031803 (2008)

Polymers and Soft Matter

Figure 1. Loss component, ε΄΄, of the complex permittivity of fructose-water solution at 215K.

Figure 2. (a) Heat flow measured by DSC of 5EG-water solution during heating at a rate of 10K/min. (b) Temperature dependence of the relaxation times on 5EG-water solution.

2006

When we compared the Arrhenius temperature dependence of water dynamics in the glassy state for all systems here considered we found very similar activation energies. An almost constant value Ea = (0.54 ±0.04) eV can be deduced. This implies that a master curve for the temperature dependence of water dynamic below the crossover temperature could be obtained by properly shifting the relaxation times of all systems in the Y-axis. The master curve so obtained is shown in Figure 3 and summarizes the universal behavior of water dynamics in twenty systems of very different nature. On the other hand, we can ask what the situation is concerning the temperature dependence of process II above the glass-transition of the system. In this range, the mixture is in a supercooled liquid like state and thereby the temperature dependence of the relaxation times is non-Arrhenius as it has already been mentioned. Astonishingly, the data in this range corresponding to all systems here considered can also be collapsed onto a new master curve. This is shown in Figure 4. This finding evidences that the universality of the temperature dependence of water dynamics in (relative rich) mixtures with hydrophilic substances holds both below and above the crossover range.

Figure 3. Master curve of the dielectric relaxation time for water dynamics in a wide variety of systems at temperature lower than Tg.

Figure 4. Master curve of the dielectric relaxation time for hydration water dynamic in a wide variety of systems at temperature higher than Tg.

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Highlight

Polybutadiene dynamics close to the Glass Transition: Hop, hop! We’re freezing! J. Colmenero, A. Arbe, F. Alvarez, A. Narros, M. Monkenbusch, and D. Richter

The potential of (carefully validated) fully atomistic MD-simulations is demonstrated by unravelling the puzzling situation concerning the dynamics of polybutadiene close to the glass transition. The identification in real space of hopping processes has put into a context the variety of experimental observations for this polymer. This was only possible by selective scrutiny of the different atomic species. Though linked through chain connectivity, polybutadiene hydrogens located in the different structural units preserve their own dynamical identities close to the glass transition. Many original works in polymer physics have been performed on the “in principle” simple and archetypal polybutadiene, -[CH2-CH=CH-CH2-]n. In particular, this was the favorite sample for neutron scattering experiments during many years, yielding quite a number of relevant observations, mainly by neutron spin echo (NSE). For instance, it was the first polymer where NSE measurements at the first structure factor peak revealed the structural (α) relaxation. Later, during a pioneering NSE excursion in the intramolecular region, an additional process was found, that was active in the neighborhood of the glass transition (Tg = 178 K). The nearly identical temperature dependencies of the dielectric β-relaxation and the dynamic structure factor at the second peak (intrachain) suggested a common molecular origin for both processes. However, a difference of more than two orders of magnitude in the associated characteristic timescales prevented a definitive connection between them (see Figure 1). In the mean time, the relaxation map of polybutadiene has become even more puzzling, since two additional processes were reported from light scattering experiments (see Figure 1). Trying to shed some light in the molecular origin of all these processes, we have performed fully atomistic MD-simulations on this system at 200 K. Our cubic cell contained one chain of 130 monomers with a microstructure (39 % cis; 53 % trans; 8 % vinyl units) similar to that of the real sample. Two big advantages of fully MD-simulations are: (i) to easily allow monitoring different atomic species and (ii) to directly access the real space. We have exploited both in this work and an example of the outcome is shown in Figure 2. First of all, we realize that the main feature of the hydrogen motions at timescales close to the nanosecond is the predominance of localized processes — the radial distribution functions develop a more or less evident second maximum at about 2.7 Å. It is worth noting that this feature is hidden in the reciprocal space accessed by

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Europhysics Letters 71, 262 (2005)

Polymers and Soft Matter

the experiments. The second observation is the markedly heterogeneous behavior: each kind of hydrogen evolves in a different way! The most diverse motions seem to be carried out by the hydrogens attached to the double bonds in the cis and trans units (see the insert of Figure 2).

2005

The real space data of these two species were ﬁtted by considering simultaneous occurrence of hopping processes and sublinear diffusion due to the structural relaxation. We obtained the following results: The trans hydrogens undergo jumps of a well deﬁned length, 2.5 Å, while the cis hydrogens show jump distances broadly distributed around the same value. For both kinds of atoms we obtained broad distributions of characteristic times that can be attributed to the inherent disorder in our polymer. Interestingly, the average timescale observed for the cis atoms is much longer than that characterizing the trans motions. They have been displayed in Figure 1. The comparison with previous experimental results is revealing: (i) the fastest motions of the trans units are probably responsible for the light scattering observations; (ii) the dielectric βrelaxation is produced by the localized motions carried out by the cis group —very plausible, since the dipole moment in polybutadiene is associated to this unit—; and (iii) NSE delivers an average of both motions. This is also logical, since the dynamic structure factor relates to all atoms in the sample, carbons and deuterons, and therefore an intermediate timescale is observed. Thus, the controversial polybutadiene experimental observations are just the result of rich local dynamics at microscopic level. Finally, concerning the subdiffusive component of the motions, we found a perfect agreement with the expectation for the contribution of the α-relaxation (see Figure 1), strongly supporting the consistency of the framework and the analysis of the data.

Figure 1. Variety of timescales identiﬁed for polybutadiene by different experimental methods (empty symbols) and the processes observed by the simulations (full dots). Figure 2. Radial self-correlation function at t = 1 ns obtained from the MD-simulations for the different hydrogens in polybutadiene (the colors indicate for which atom).

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ISI Publications

Recovered bandgap absorption of single-walled carbon nanotubes in acetone and alcohols. Cao A, Talapatra S, Choi YY, Vajtai R, Ajayan PM, Filin A, Persans P, Rubio A. Advanced Materials 17, 147 (2005). Pulsed laser deposition of Co and growth of CoSi2 on Si(111) Loffler M, Cordon J, Weinelt M, Ortega JE, Fauster T. Applied Physics A-Materials Science & Processing 81, 1651 (2005). Role of the surface geometry and electronic structure in STM images of O/Ru(0001). Corriol C, Calleja F, Arnau A, Hinarejos JJ, Vázquez de Parga AL, Hofer W, Miranda R. Chemical Physics Letters 405, 131 (2005). Relationship between dynamics and thermodynamics in glass-forming polymers. Cangialosi D, Alegría A, Colmenero J. Europhysics Letters 70, 614 (2005). The decisive influence of local chain dynamics of the overall dynamic structure factor close to the glass transition. Colmenero J, Arbe A, Alvarez F, Narros A, Monkenbusch M, Richter D. Europhysics Letters 71, 262 (2005). TDDFT from molecules to solids: the role of long-range interactions. Sottile F, Bruneval F, Marinopoulos AG, Dash L, Borri S, Olevano V, Vast N, Rubio A, Reining L. International Journal of Quantum Chemistry 102, 684 (2005). Effect of Stress and/or Field Annealing on the Magnetic Behavior of the (Co77 Si13.5B9.5)90 Fe7Nb3 Amorphous Alloy. Miguel C, Zhukov AP, del Val JJ, Ramírez de Arellano A, González J. Journal of Applied Physics 97, 034911 (2005). Heterogeneous dynamics of poly(vinyl acetate) far above Tg. A combined study by dielectric spectroscopy and quasi-elastic neutron scattering. Tyagi M, Alegría A, Colmenero J. Journal of Chemical Physics 122, 244909 (2005). Sub-Tg dynamics in polycarbonate by Neutron Scattering and its relation with secondary gamma-relaxations. Arrese-Igor S, Arbe A, Colmenero J, Alegría A, Frick B. Journal of Chemical Physics 123, 014907 (2005).

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Combining configurational entropy and self-concentration to describe the component dynamics in miscible polymer blends. Cangialosi D, Schwartz GA, Alegria A, Colmenero J. Journal of Chemical Physics 123, 144908 (2005). Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory. Holas A, March NH, Rubio A. Journal of Chemical Physics 123, 194104 (2005). Structural, magnetic and electrical transport properties in cold-drawn Fe-rich wires. García C, Chizhik A, del Val JJ, Zhukov AP, Blanco JM, González J. Journal of Magnetism and Magnetic Materials 294, 193 (2005). Coercivity and induced magnetic anisotropy by stress and/or field annealing in Fe- and Co- based in (Finemet-type) amorphous alloy. Miguel C, Zhukov A, del Val JJ, González J. Journal of Magnetism and Magnetic Materials 294, 245 (2005). Changes in non-linear potential scattering theory in electron gases brought about by reducing dimensionality. March N, Howard IA, Nagy I, Echenique PM. Journal of Mathematical Physics 46, 072104 (2005).

Correlation between temperature-pressure dependence of the α-relaxation and configurational entropy for a glass-forming polymer. Schwartz GA, Tellechea E, Colmenero J, Alegría A. Journal of Non-Crystalline Solids 351, 2616 (2005). Effect of cold-drawing on the secondary dielectric relaxation of bisphenol-A polycarbonate. Michelena O, Colmenero J, Alegría A. Journal of Non-Crystalline Solids 351, 2652 (2005). Inelastic neutron scattering for investigating the dynamics of confined glass forming liquids. Frick B, Alba-Simionesco C, Dosseh G, Le Quellec C, Moreno AJ, Colmenero J, Schönhals A, Zorn R, Chrissopoulou K, Anastasiadis SH, Dalnoki-Veress K. Journal of Non-Crystalline Solids 351, 2657 (2005). A dielectric test of the validity of the Adam-Gibbs equation out-of-equilibrium: Polymers vs. small molecules. Alegria A, Goitiandia L. Journal of Non-Crystalline Solids 351, 33 (2005). Surface plasmons in metallic structures. Pitarke JM, Silkin VM, Chulkov EV, Echenique PM. Journal of Optics A-Pure and Applied Optics 7, S73 (2005). Optical absorption in the blue fluorescent protein: a first principles study. López X, Marques MAL, Castro A, Rubio A. Journal of the American Chemical Society 127, 12329 (2005). Semi-classical propagation and spectral analysis in the H- ion interacting with a metallic surface. Zuluaga JJ, Mahecha J, Chulkov EV. Journal of Theoretical & Computational Chemistry 4, 357 (2005). Dynamics of Polyethersulfone Phenylene Rings: A Quasielastic Neutron Scattering Study. Quintana I, Arbe A, Colmenero J, Frick B. Macromolecules 38, 3999 (2005).

SCIENTIFIC ACTIVITY CFM 75

2005

Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine. Schaftenaar G, De Wijs GA, Sánchez-Portal D, Vlieg E. Journal of Molecular Structure-Theochem 717, 205 (2005).

Publications Dielectric investigation of the low temperature dynamics in poly(vinyl methyl ether)/H20 system. Cerveny S, Colmenero J, Alegría A. Macromolecules 38, 7056 (2005). Partial structure factors in 1,4-polybutadiene. A combined neutron scattering and molecular dynamics simulations study. Narros A, Arbe A, Alvarez F, Colmenero J, Zorn R, Schweika W, Richter D. Macromolecules 38, 9847 (2005). The lifetime of electronic excitations in metal clusters. Quijada M, Díez Muiño R, Echenique PM. Nanotechnology 16, S176 (2005). Structural models for Si(533)-Au atomic chain reconstruction. Riikonen S, Sánchez-Portal D. Nanotechnology 16, S218 (2005).

2005

Direct observation of electron dynamics in the attosecond domain. Föhlisch A, Feulner P, Hennies F, Fink A, Menzel D, Sánchez Portal D, Echenique PM, Wurth W. Nature 436, 373 (2005). Tuning the conductance of single-walled carbon nanotubes by ion irradiation in the Anderson localization regime. Gómez-Navarro C, de Pablo PJ, Gómez-Herrero J, Biel B, Garcia-Vidal FJ, Rubio A, Flores F. Nature Materials 4, 534 (2005). One-dimensional versus two-dimensional electronic states in vicinal surfaces. Ortega JE, Ruiz-Osés M, Cordón J, Mugarza A, Kuntze J, Schiller F. New Journal of Physics 7, 101 (2005). Energy loss of ions interacting with metal surfaces. Juaristi JI. Nuclear Instruments and Methods in Physics Research B 230, 148 (2005). Stopping power and Cherenkov radiation in pohotonic crystals. Zabala N, García de Abajo FJ, Rivacoba A, Pattantyus-Abraham AG, Wolf MO, Blanco LA, Echenique PM. Nuclear Instruments and Methods in Physics Research B 230, 24 (2005). Spin effects in the screening and Auger neutralization of He+ ions in a spin-polarized electron gas. Alducin M, Diez Muiño R, Juaristi JI. Nuclear Instruments and Methods in Physics Research B 230, 431 (2005). Vicinage effects in the energy loss of slow LiH molecules in metals. Alducin M, Díez Muiño R, Salin A. Nuclear Instruments and Methods in Physics Research B 232, 178 (2005). Role of projectile charge state in convoy electron emission by fast protons colliding with LiF(001). Aldazabal I, Gravielle MS, Miraglia JE, Arnau A, Ponce VH. Nuclear Instruments and Methods in Physics Research B 232, 53 (2005). Charge state dependent kinetic electron emission induced by Nq+ ions in a spin-polarized electron gas. Vincent R, Juaristi JI. Nuclear Instruments and Methods in Physics Research B 232, 67 (2005). Electron emission in the Auger neutralization of a spin-polarized He+ ion embedded in a free electron gas. Juaristi JI, Alducin M, Díez Muiño R, Rösler M. Nuclear Instruments and Methods in Physics Research B 232, 73 (2005).

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Absorption dependence of reflectance in NdAl3(BO3)4 laser crystal powder. Illarramendi MA, Aramburu I, Fernández J, Balda R, Noginov MA. Optical Materials 27, 1686 (2005). Self-tuning in birefringent La3Ga5SiO14:Nd3+ laser crystal. Aramburu I, Iparraguirre I, Illarramendi MA, Azkargorta J, Fernández J, Balda R. Optical Materials 27, 1692 (2005). Laser dynamics and upconversion processes in Nd3+-doped yttrofluorite crystals. Iparraguirre I, Azkargorta J, Balda R, Fernández J. Optical Materials 27, 1697 (2005). Origin of the infrared to visible upconversion mechanisms in Nd3+-doped potassium lead chloride crystal. Mendioroz A, Balda R, Al-Saleh M, Fernández J. Optical Materials 27, 1704 (2005). The density of electromagnetic modes in photonic crystals based on the pyrochlore and kagomé lattices. Garcia-Adeva AJ, Balda R, Fernandez J. Optical Materials 27, 1733 (2005). Optical properties of Yb3+ ions in halogeno-sulphide glasses. Le Person J, Nazabal V, Balda R, Adam JL, Fernández J. Optical Materials 27, 1748 (2005).

2005

Rare earths in nanocrystalline glass–ceramics. Lahoz F, Martín IR, Rodríguez-Mendoza UR, Iparraguirre I, Azkargorta J, Mendioroz A, Balda R, Fernández J, Lavín V. Optical Materials 27, 1762 (2005). Optical spectroscopy of Tm3+ ions in GeO2–PbO–Nb2O5 glasses. Balda R, Lacha LM, Fernández J, Fernández-Navarro JM. Optical Materials 27, 1771 (2005). Energy transfer studies in Eu3+-doped lead–niobium–germanate glasses. Balda R, Fernández J, Lacha LM, Arriandiaga MA, Fernández-Navarro JM. Optical Materials 27, 1776 (2005). Wavelength tuning of Titanium Sapphire Laser by its own crystal birefringence. Iparraguirre I, Aramburu I, Azkargorta J, Illarramendi MA, Fernández J, Balda R. Optics Express 13, 4, 1254 (2005). Investigation of site-selective symmetries of Eu3+ ions in KPb2Cl5 by using optical spectroscopy. Cascales C, Fernández J, Balda R. Optics Express 13, 6, 2141 (2005). Giant light absorption by plasmons in a nanoporous metal film. Teperik TV, Popov VV, García de Abajo FJ. Physica Status Solidi A 202, 362 (2005). Semi-classical calculation of resonant states of a charged particle interacting with a metallic surface. Zuluaga JJ, Mahecha J, Chulkov EV. Physica Status Solidi B-Basic Solid State Physics 242, 2010 (2005). Tuneable coupling of surface plasmon-polaritons and Mie plasmons on a planar surface of nanoporous metal. Teperik TB, Popov VV, García de Abajo FJ, Baumberg JJ. Physica Status Solidi C 11, 3912 (2005).

SCIENTIFIC ACTIVITY CFM 77

Publications Transport cross sections based on a screened interaction potential: Comparison of classical and quantum-mechanical results. Vincent R, Juaristi JI, Nagy I. Physical Review A 71, 062902 (2005). Band-structure-based collisional model for electronic excitations in ion-surface collisions. Faraggi MN, Gravielle MS, Alducin M, Juaristi JI, Silkin VM. Physical Review A 72, 012901 (2005). Spin-dependent electron emission from metals in the neutralization of He+ ions. Alducin M, Juaristi JI, Diez Muíño R, Rösler M, Echenique PM. Physical Review A 72, 024901 (2005). Raman spectra of BN-nanotubes: Ab-initio and bond-polarization model calculations. Wirtz L, Lazzeri M, Mauri F, Rubio A. Physical Review B (Rapid Communications) 71, 241402 (2005). Role of electromagnetic trapped modes in extraordinary transmission in nanostructured materials. Borisov AG, García de Abajo FJ, Shabanov SV. Physical Review B 71, 075408 (2005).

2005

Void plasmons and total absorption of light in nanoporous metallic films. Teperik TV, Popov VV, García de Abajo FJ. Physical Review B 71, 085408 (2005). Variational approach to the scattering of charged particles by a many-electron system. Nazarov VU, Nishigaki S, Pitarke JM, Kim CS. Physical Review B 71, 113105 (2005). Variational solution of the T-matrix integral equation. Nechaev IA, Chulkov EV. Physical Review B 71, 115104 (2005). Time-dependent density-functional theory for the stopping power of an interacting electron gas for slow ions. Nazarov VU, Pitarke JM, Kim CS, Takada Y. Physical Review B 71, 121106 (R) (2005). Nonlinear screening and stopping power in two-dimensional electron gases. Zaremba E, Nagy I, Echenique PM. Physical Review B 71, 125323 (2005). Role of electron-phonon interactions versus electron-electron interactions in the broadening mechanism of the electron and hole linewidths in bulk Be. Sklyadneva IY, Chulkov EV, Schöne W, Silkin VM, Keyling R, Echenique PM. Physical Review B 71, 174302 (2005). Electronic structure and Fermi surface of Bi(100). Hofmann Ph, Gayone JE, Bihlmayer G, Koroteev YuM, Chulkov EV. Physical Review B 71, 195413 (2005). Self-consistent study of electron confinement to metallic thin films on solid surfaces. Ogando E, Zabala N, Chulkov EV, Puska MJ. Physical Review B 71, 205401(2005). Plasmon tunability in metallodielectric metamaterials. Riikonen S, Romero I, García de Abajo FJ. Physical Review B 71, 235104 (2005).

78 CFM SCIENTIFIC ACTIVITY

Optical properties of coupled metallic nanorods for field-enhanced spectroscopy. Aizpurua J, Bryant G, Richter LJ, García de Abajo FJ, Kelley BK, Mallouk T. Physical Review B 71, 235420 (2005). First-principles study of the atomic and electronic structure of the Si(111)-(5x2)-Au surface reconstruction. Riikonen S, Sánchez-Portal D. Physical Review B 71, 235423 (2005). Surface phonons on Al(111) surface covered by alkali metals. Rusina GG, Eremeev SV, Borisova SD, Sklyadneva IY, Chulkov EV. Physical Review B 71, 245401 (2005). Calculation of pair correlations in a high-density electron gas: Constraints for effective interparticle potentials. Díez Muiño R, Nagy I, Echenique PM. Physical Review B 72, 075117 (2005). Electron-phonon coupling on the Mg(0001) surface. Kim TK, Sorensen TS, Wolfring E, Li H, Chulkov EV, Hofmann P. Physical Review B 72, 075422 (2005). Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations. Mönig H, Sun J, Koroteev YuM, Bihlmayer G, Wells J, Chulkov EV, Pohl K, Hofmann P. Physical Review B 72, 085410 (2005).

2005

Acoustic surface plasmons in the noble metals Cu, Ag and Au. Silkin VM, Pitarke JM, Chulkov EV, Echenique PM. Physical Review B 72, 115435 (2005). Curvature of the total electron density at critical coupling. Galindo A, Nagy I, Díez Muiño R, Echenique PM. Physical Review B 72, 125113 (2005). Electron-hole and plasmon excitations in 3d transition metals: Ab initio calculations and inelastic x-ray scattering measurements. Gurtubay IG, Pitarke JM, Ku W, Eguiluz AG, Larson BC, Tischler J, Zschack P, Finkelstein KD. Physical Review B 72, 125117 (2005). GW+T theory of excited electron lifetimes in metals. Zhukov VP, Chulkov EV, Echenique PM. Physical Review B 72, 155109 (2005). Dynamics of the infrared-to-visible upconversion in an Er3+-doped KPb2Br5 crystal. Garcia-Adeva AJ, Balda R, Fernandez J, Nyein EE, Hommerich U. Physical Review B 72, 165116 (2005). Lifetimes of Shockley electrons and holes at Cu(111). Vergniory MG, Pitarke JM, Crampin S. Physical Review B 72, 193401 (2005). Finite size effects in surface states of stepped Cu nanostripes. Ortega JE, Ruiz-Oses M, Kuntze J. Physical Review B 72, 195416 (2005). Time-dependent quantum transport: a practical scheme using density functional theory. Kurth S, Stefanucci G, Almbladh CO, Rubio A, Gross EKU. Physical Review B 72, 35308 (2005).

SCIENTIFIC ACTIVITY CFM 79

Publications Full transmission through perfect-conductor subwavelength hole arrays. García de Abajo FJ, Gómez-Medina G, Sáenz JJ. Physical Review E 72, 016608 (2005). Dynamics of poly(ethylene oxide) in a blend with poly(methyl methacrylate): A quasielastic neutron scattering and molecular dynamics simulations study. Genix AC, Arbe A, Alvarez F, Colmenero J, Willner L, Richter D. Physical Review E 72, 031808 (2005). Fermi gap stabilization of an incommensurate two-dimensional superstructure. Schiller F, Cordón J, Vyalikh D, Rubio A, Ortega JE. Physical Review Letters 94, 016103 (2005). Reflectance anisotropy spectra of the diamond (100)-(2X1) surface: Evidence of strongly bound surface state excitons. Palummo M, Pulci O, del Sole R, Marini A, Schwitters M, Haines SR, Williams KH, Martin DS, Weightman P, Butler JE. Physical Review Letters 94, 087404 (2005).

2005

Scattering of surface states at step edges in nanostripe arrays. Schiller F, Ruiz-Osés M, Cordón J, Ortega JE. Physical Review Letters 95, 066805 (2005). Tunneling mechanism of light transmission through metallic films. García de Abajo FJ, Gómez-Santos G, Blanco LA, Borisov AG, Shabanov SV. Physical Review Letters 95, 067403 (2005). Nanoscopic ultrafast space-time-resolved spectroscopy. Brixner T, García de Abajo FJ, Schneider J, Pfeiffer W. Physical Review Letters 95, 093901 (2005). Surface state scattering at a buried interface. Schiller F, Keyling R, Chulkov EV, Ortega JE. Physical Review Letters 95, 126402 (2005). Role of Elastic Scattering in Electron Dynamics at Ordered Alkali Overlayers on Cu(111). Corriol C, Silkin VM, Sánchez-Portal D, Arnau A, Chulkov EV, Echenique PM, von Hofe T, Kliewer J, Króger J, Berndt R. Physical Review Letters 95, 176802 (2005). Electromagnetic Surface Modes in Structured Perfect-Conductor Surfaces. García de Abajo FJ, Sáenz JJ. Physical Review Letters 95, 233901 (2005). Anderson localization in carbon nanotubes: defect density and temperature effects. Biel B, Garcia-Vidal FJ, Rubio A, Flores F. Physical Review Letters 95, 266801 (2005). Total resonant absorption of light by plasmons on the nanoporous surface of a metal. Teperik TV, Popov VV, García de Abajo FJ. Physics of the Solid State 47, 178 (2005). Diffusional and vibrational properties of Cu (001)–c(2X2)–Pd surface alloys. Eremeev SV, Rusina GG, Sklyadneva IY, Borisova SD, Chulkov EV. Physics of the Solid State 47, 758 (2005).

80 CFM SCIENTIFIC ACTIVITY

Neutron Scattering Investigations on Methyl Group Dynamics in Polymers. Colmenero J, Moreno AJ, Alegría A. Progress in Polymer Science 30, 1147 (2005). A viable way to tailor carbon nanomaterials by irradiationinduced transformations. Caudillo R, Troiani HE, Miki-Yoshida M, Marques MAL, Rubio A, Yacamán MJ. Radiation Physics and Chemistry 73, 334 (2005). Induced charge-density oscilations at metal surfaces. Silkin VM, Nechaev IA, Chulkov EV, Echenique PM. Surface Science 588, L239 (2005). Electron-phonon coupling and lifetimes of excited surface states. Hellsing B, Eiguren A, Chulkov EV, Echenique PM. Surface Science 593, 12 (2005).

2006

Synthesis and Optical Properties of Gold Nanodecahedra with Size Control. Sánchez-Iglesias A, Pastoriza-Santos I, Pérez-Juste J, Rodríguez-González B, García de Abajo FJ, Liz-Marzán LM. Advanced Materials 18, 2529 (2006). Adaptive ultrafast nano-optics in a tight focus. Brixner T, Garcia de Abajo FJ, Spindler C, Pfeiffer W. Applied Physics B-Lasers and Optics 84, 89 (2006). High Curie temperatures in (Ga,Mn)N from Mn clustering. Hynninen T, Raebiger H, Von Boehm J, Ayuela A. Applied Physics Letters 88, 122501(2006). Electronic excitations in metal and at metal surfaces. Chulkov EV, Borisov AG, Gauyacq JP, Sánchez-Portal D, Silkin VM, Zhukov VP, Echenique PM. Chemical Reviews 106, 4160 (2006). X-ray photoelectron diffraction study of ultrathin PbTiO3 films. Despont L, Lichtensteiger C, Clerc F, Garnier MG, Garcia de Abajo FJ, Van Hove MA, Triscone JM, Aebi P. European Physical Journal B 49, 141 (2006). No Evidence of Metallic Methane at High Pressure. Martínez-Canales M, Bergara A. High Pressure Research 26, 369 (2006). Fermi Surface Deformation in Lithium Under High Pressure. Rodriguez-Prieto A, Bergara A. High Pressure Research 26, 461 (2006).

SCIENTIFIC ACTIVITY CFM 81

Publications Quantum size effects in metallic overlayers. Zabala N, Ogando E, Chulkov EV, Puska MJ. Izvestia RAN, Seria Fiz. 70, 894 (2006). Studies of structural and magnetic properties of glass-coated nanocrystalline Fe79Hf7B12Si2 microwires. Garcia C, Zhukov A, Gonzalez J, Zhukova V, Varga R, del Val JJ, Larin V, Blanco JM. Journal of Alloys and Compounds 423, 116 (2006). Structural, magnetic, and magnetostriction behaviors during the nanocrystallization of the amorphous Ni5Fe68.5Si13.5B9Nb3Cu1 alloy. Iturriza N, Garcia C, Fernandez L, del Val JJ, Gonzalez J, Blanco JM, Vara G, Pierna AR. Journal of Applied Physics 99, 08F104 (2006). Stress dependence of coercivity in nanocrystalline Fe79Hf7B12Si2 glass-coated microwires. Garcia C, Zhukov A, Gonzalez J, Zhukova V, Varga R, del Val JJ, Larin V, Chizhik A, Blanco JM. Journal of Applied Physics 99, 08F116 (2006). Small-angle neutron-scattering studies of reentrant spin-glass behavior in Fe-Al alloys . Rodriguez DM, Plazaola F, del Val JJ, Garitaonandia JS, Cuello GJ, Dewhurst C. Journal of Applied Physics 99, 08H502 (2006).

2006

A thermodynamic approach to the fragility of glass-forming polymers. Cangialosi D, Alegría A, Colmenero J. Journal of Chemical Physics 124, 024906 (2006). Electronic structure and excitations of oligoacenes from ab initio calculations. Kadantsev ES, Stott MJ, Rubio A. Journal of Chemical Physics 124, 134901 (2006). Density functionals from many-body perturbation theory: the bandgap forsemiconductors and insulators. Grüning M, Marini A, Rubio A. Journal of Chemical Physics 124, 154108 (2006). Describing the component dynamics in miscible polymer blends: Towards a fully predictive model. Schwartz GA, Cangialosi D, Alegría A, Colmenero J. Journal of Chemical Physics 124, 154904 (2006). Is There a Higher-Order Mode Coupling Transition in Polymer Blends? Moreno AJ, Colmenero J. Journal of Chemical Physics 124, 184906 (2006). Water dynamics in n-propylene glycol aqueous solutions. Cerveny S, Schwartz GA, Alegría A, Bergman R, Swenson J. Journal of Chemical Physics 124, 194501 (2006). Logarithmic relaxation in a kinetically constrained model. Moreno AJ, Colmenero J. Journal of Chemical Physics 125, 016101 (2006). Photoabsorption spectra of Ti8C12 metallocarbohedrynes: Theoretical spectroscopy within time-dependent density functional theory. Martinez JI, Castro A, Rubio A, Alonso JA. Journal of Chemical Physics 125, 074311 (2006). Low sticking probability in the nonactivated dissociation of N2 molecules on W(110). Alducin M, Díez Muiño R, Busnengo HF, Salin A. Journal of Chemical Physics 125, 144705 (2006).

82 CFM SCIENTIFIC ACTIVITY

Electronic structure of C60 on Au(887). Schiller F, Ruiz-Oses M, Ortega JE, Segovia P, Martinez-Blanco J, Doyle BP, Perez-Dieste V, Lobo J, Neel N, Berndt R, Kroger J. Journal of Chemical Physics 125, 144719 (2006). Plasticizer effect on the dynamics of polyvinylchloride studied by dielectric spectroscopy and quasielastic neutron scattering. Zorn R, Monkenbusch M, Richter D, Alegria A, Colmenero J, Farago B. Journal of Chemical Physics 125, 154904 (2006). Relaxation scenarios in a mixture of large and small spheres: dependence on the size disparity. Moreno AJ, Colmenero J. Journal of Chemical Physics 125, 164507 (2006). Scanning tunneling microscopy simulations of poly(3-dodecylthiophene) chains adsorbed on highly oriented pyrolytic graphite. Dubois M, Latil S, Scifo L, Grévin B, Rubio A. Journal of Chemical Physics 125, 34708 (2006). Optical absorption spectra of V4+ isomers: one example of first-principles theoretical spectroscopy with time-dependent density functional theory. Martinez JI, Castro A, Rubio A, Alonso JA. Journal of Computational and Theoretical Nanoscience 3, 1 (2006).

Site selective spectroscopy of Eu3+ in heavy-metal oxide glasses. Cascales C, Balda R, Fernandez J, Arriandiaga MA, Fdez-Navarro JM. Journal of Non-Crystalline Solids 352, 24489 (2006).

2006

Spectroscopic properties of Yb3+ ions in halogeno-sulfide glasses. Balda R, Seznec V, Nazabal V, Adam JL, Al-Saleh M, Fernandez J. Journal of Non-Crystalline Solids 352, 2444 (2006).

Hydrogen dynamics in polyethersulfone: A quasielastic neutron scattering study in the high-momentum transfer region. Quintana I, Arbe A, Colmenero J, Frick B. Journal of Non-Crystalline Solids 352, 4610 (2006). Molecular motions in glassy polycarbonate below its glass transition temperature. Arrese-Igor S, Mitxelena O, Arbe A, Alegría A, Colmenero J, Frick B. Journal of Non-Crystalline Solids 352, 5072 (2006). Soft magnetic behaviour of nanocrystalline Fe-based glass-coated microwires. Garcia C, Zhukov A, Ipatov M, Zhukova V, del Val JJ, Dominguez L, Blanco JM, Larin V, Gonzalez J. Journal of Optoelectronics and Advanced Materials 8, 1667 (2006). Surface magnetic behavior and microstructures of ferromagnetic(Co77Si13.5B9.5)(90)Fe7Nb3 ribbons. Fernandez L, Chizhik A, Iturriza N, del Val JJ, Gonzalez J. Journal of Optoelectronics and Advanced Materials 8, 1698 (2006). Water Adsorption and Diffusion on NaCl(100). Cabrera-Sanfelix P, Arnau A, Darling GR, Sanchez-Portal D. Journal of Physical Chemistry B 110, 24559 (2006). Self-Assembly of Heterogeneous Supramolecular Structures with Uniaxial Anisotropy. Ruiz-Osés M, Gonzalez-Lakunza N, Silanes I, Gourdon A, Arnau A, Ortega JE. Journal of Physical Chemistry B 110, 25573 (2006).

SCIENTIFIC ACTIVITY CFM 83

Publications A TDDFT study of the excited states of DNA bases and their assemblies. Varsano V, Di Felice R, Marqués MAL, Rubio A. Journal of Physical Chemistry B 110, 7129 (2006). Pressure Induced Metallization of Germane. Martinez-Canales M, Bergara A, Feng J, Grochala W. Journal of Physics and Chemistry of Solids 67, 2095 (2006). Electron-phonon contribution to the phonon and excited electron (hole) linewidths in bulk Pd. Sklyadneva IY, Leonardo A, Echenique PM, Eremeev SV, Chulkov EV. Journal of Physics-Condensed Matter 18, 7923 (2006). Modelling nanostructures with vicinal surfaces. Mugarza A, Schiller F, Kuntze J, Cordón J, Ruiz-Osés M, Ortega JE. Journal of Physics-Condensed Matter 18, S27 (2006). Seeded Growth of Submicron Au Colloids with Quadrupole Plasmon Resonance Modes. Rodríguez-Fernández J, Pérez-Juste J, García de Abajo FJ, Liz-Marzán LM. Langmuir 22, 7007 (2006).

2006

Quasielastic neutron scattering study on the effect of blending on the dynamics of head-to-head poly(propylene) and poly(ethylene-propylene). Aparicio RP, Arbe A, Colmenero J, Frick B, Willner L, Richter D, Fetters LJ. Macromolecules 39, 1060 (2006). On the Molecular Motions Originating from the Dielectric γ-Relaxation of Bisphenol-A Polycarbonate. Alegría A, Mitxelena O, Colmenero J. Macromolecules 39, 2691 (2006). Dynamic confinement effects in polymer blends. A quasielastic neutron scattering study of the dynamics of poly(ethylene oxide) in a blend with poly(vinyl acetate). Tyagi M, Arbe A, Colmenero J, Frick B, Stewart JR. Macromolecules 39, 3007 (2006). Pressure-temperature dependence of polymer segmental dynamics. Comparison between the Adam-Gibbs approach and density scalings. Schwartz GA, Colmenero J, Alegría A. Macromolecules 39, 3931 (2006). Local structure of syndiotactic poly(methyl methacrylate). A combined study by neutron diffraction with polarization analysis and atomistic molecular dynamics simulations. Genix AC, Arbe A, Alvarez F, Colmenero J, Schweika W, Richter D. Macromolecules 39, 3947 (2006). Modeling the Dynamics of Head-to-Head Polypropylene in Blends with Polyisobutylene. Cangialosi D, Alegría A, Colmenero J. Macromolecules 39, 448 (2006). Self- and collective dynamics of syndiotactic poly(methyl methacrylate). A combined study by quasielastic neutron scattering and atomistic molecular dynamics simulations. Genix AC, Arbe A, Alvarez F, Colmenero J, Farago B, Wischnewski A, Richter D. Macromolecules 39, 6260 (2006). Predicting the time scale of the component dynamics of miscible polymer blends: The polyisoprene/poly(vinylethylene) case. Cangialosi D, Alegria A, Colmenero J. Macromolecules 39, 7149 (2006).

84 CFM SCIENTIFIC ACTIVITY

Probing the electronic properties of self-organized poly(3-dodecylthiophene) monolayer single chain scale. Wirtz L, Marini A, Grüning M, Rubio A. Nano Letters 6, 1711 (2006). Raman spectroscopy of Single-Wall boron nitride nanotubes. Arenal R, Ferrari AC, Reich S, Wirtz L, Mevellec JY, Lefrant S, Rubio A, Lois A. Nano Letters 6, 1812 (2006). Corrigendum: Complete photo-fragmentation of the deuterium molecule. Weber T, Czasch AO, Jagutzki O, Müller AK, Mergel V, Kheifets A, Rotenberg E, Meigs G, Prior MH, Daveau S, Landers A, Cocke CL, Osipov T, Díez Muiño R, Schmidt-Böcking H, Dörner R. Nature 443, 1014 (2006). Curvature of the total electron density at critical coupling: attractive impurity in an electron gas. Galindo A, Nagy I, Díez Muiño R, Echenique PM. New Journal of Physics 8, 299 (2006). Spectroscopic study of Nd3+/Yb3+ in disordered potassium bismuth molybdate laser crystals. Balda R, Fernández J, Iparraguirre I, Al-Saleh M. Optical Materials 28, 1247 (2006). Effect of concentration on the infrared emissions of Tm3+ ions in lead niobium germanate glasses. Balda R, Fernandez J, Arriandiaga MA, Lacha LM, Fernandez-Navarro JM. Optical Materials 28, 1253 (2006).

2006

Infrared to visible upconversion of Nd3+ ions in KPb2Br5 low phonon crystal. Balda R, Fernandez J, Nyein EE, Hommerich U. Optics Express 14, 3993 (2006). Site and lattice resonances in metallic hole arrays. Garcia de Abajo FJ, Saenz JJ, Campillo I, Dolado JS. Optics Express 14, 7 (2006). Plasmons in nearly touching metallic nanoparticles: singular response in the limit of touching dimers. Romero I, Aizpurua J, Bryant GW, García de Abajo FJ. Optics Express 14, 9988 (2006). Effects of Mn clustering on ferromagnetism in (Ga,Mn)As. Raebiger H, Hynninen T, Ayuela A, Von Boehm J. Physica B-Condensed Matter 376, 643 (2006). Octopus: a tool for the application of time-dependent density functional theory. Castro A, Marques MAL, Appel H, Oliveira M, Rozzi CA, Andrade X, Lorenzen F, Gross EKU, Rubio A. Physica Status Solidi B-Basic Solid State Physics 243, 2465 (2006). Quantum-size effects in the energy loss of charged particles interacting with a confined two-dimensional electron gas. Borisov AG, Juaristi JI, Díez Muiño R, Sánchez-Portal D, Echenique PM. Physical Review A 73, 012901 (2006). Effect of spatial nonlocality on the density functional band gap. Grüning M, Marini A, Rubio A. Physical Review B (rapid communications) 74, 161103 (2006). Lifetimes of the image-state resonances at metal surfaces. Borisov AG, Chulkov EV, Echenique PM. Physical Review B 73, 073402 (2006).

SCIENTIFIC ACTIVITY CFM 85

Publications Surface electronic structures of La(0001) and Lu(0001). Wegner D, Bauer A, Koroteev YM, Bihlmayer G, Chulkov EV, Echenique PM, Kaindl G. Physical Review B 73, 115403 (2006). Lifetimes and inelastic mean free path of low-energy excited electrons in Fe, Ni, Pt, and Au: Ab initio GW+T calculations. Zhukov VP, Chulkov EV, Echenique PM. Physical Review B 73, 125105 (2006). Ultrafast adaptive optical near-field control. Brixner T, García de Abajo FJ, Schneider J, Spindler C, Pfeiffer W. Physical Review B 73, 125437 (2006). Multiple electron-hole scattering effects on quasiparticle properties in homogeneous electron gas. Nechaev IA, Chulkov EV. Physical Review B 73, 165112 (2006).

2006

An exact Coulomb cutoff technique for supercell calculations. Rozzi CA, Varsano D, Marini A, Gross EKU, Rubio A. Physical Review B 73, 205119 (2006). Experimental time-resolved photoemission and ab initio study of lifetimes of excited electrons in Mo and Rh. Mönnich A, Lange J, Bauer M, Aeschlimann M, Nechaev IA, Zhukov VP, Echenique PM, Chulkov EV. Physical Review B 74, 035102 (2006). Wave-vector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: detailed support for nonempirical density functionals. Pitarke JM, Constantin L, Perdew JP. Physical Review B 74, 045121 (2006). Numerical study of bound states for point charges shielded by the response of a homogeneous two-dimensional electron gas. Nagy I, Puska MJ, Zabala N. Physical Review B 74, 115411 (2006). Observation and resonant x-ray optical interpretation of multi-atom resonant photoemission effects in O 1s emission from NiO. Mannella N, Yang SH, Mun BS, Garcia de Abajo FJ, Kay AW, Sell BC, Watanabe M, Ohldag H, Arenholz E, Young AT, Hussain Z, Van Hove MA, Fadley CS. Physical Review B 74, 165106 (2006). Vibrations insubmonolayer structures of Na on Cu (111). Borisova SD, Rusina GG, Eremeev SV, Benedek G, Echenique PM, Sklyadneva IY, Chulkov EV. Physical Review B 74, 165412 (2006). Complexity and Fermi surface deformation in compressed lithium. Rodriguez-Prieto A, Bergara A, Silkin VM, Echenique PM. Physical Review B 74, 172104 (2006). Superexchange coupling in iron/silicon layered structures. Tugushev VV, Menshov VN, Nechaev IA, Chulkov EV. Physical Review B 74, 184423 (2006). Spin-resolved two-photon photoemission study of the surface resonance state on Co/Cu (001). Andreyev O, Koroteev YM, Sánchez-Albaneda M, Cinchetti M, Bihlmayer G, Chulkov EV, Lange J, Steeb F, Bauer M, Echenique PM, Blügel S, Aeschlimann M. Physical Review B 74, 195416 (2006).

86 CFM SCIENTIFIC ACTIVITY

Structural determination of the Bi(110) a low-energy diffraction and ab-initio calculations. Sun J, Mikkelsen A, Fuglsang Jensen M, Koroteev YM, Bihlmayer G, Chulkov EV, Adams DL, Hofmann P, Pohl K. Physical Review B 74, 245406 (2006). Direct evidence for ferroelectric polar distortion in ultrathin lead titanate perovskite films. Despont L, Lichtensteiger C, Koitzsch C, Clerc F, Garnier MG, Garcia de Abajo FJ, Bousquet E, Ghosez Ph, Triscone JM, Aebi P. Physical Review B73, 094110 (2006). Anomalous dynamic arrest in a mixture of large and small particles. Moreno AJ, Colmenero J. Physical Review E 74, 021409 (2006). Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to Metallic Hydrogen. Feng J, Grochala W, Jaroñ T, Hoffmann R, Bergara A, Ashcroft NW. Physical Review Letters 96, 017006 (2006). Excitons in boron nitride nanotubes: dimensionality effects. Wirtz L, Marini A, Rubio A. Physical Review Letters 96, 126104 (2006).

Reply to the Comment on “Fermi gap stabilization of an incommensurate two-dimensional superstructure”. Schiller F, Cordón J, Vyalikh D, Rubio A, Ortega JE. Physical Review Letters 96, 29702 (2006).

2006

First-principle description of correlation effects in layered materials. Marini A, García-González P, Rubio A. Physical Review Letters 96, 136404 (2006).

Asymptotics of the dispersion interaction: analytic benchmarks for van derWaals energy functionals. Dobson JF, White A, Rubio A. Physical Review Letters 96, 73201 (2006). Anti-Stokes laser cooling in bulk erbium-doped materials. Fernandez J, Garcia-Adeva AJ, Balda R. Physical Review Letters 97, 033001 (2006). Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110). Alducin M, Díez Muiño R, Busnengo HF, Salin A. Physical Review Letters 97, 056102 (2006). Extreme ultrafast dynamics of quasiparticles excited in surface electronic bands. Lazic P, Silkin VM, Chulkov EV, Echenique PM, Gumhalter B. Physical Review Letters 97, 086801 (2006). Real-time Ab initio simulations of excited carrier dynamics in carbon nanotubes. Yamamoto Y, Rubio A, Tománek D. Physical Review Letters 97, 126104 (2006). Role of spin-orbit coupling and hybridization effects in the electronic structure of ultrathin Bi films. Hirahara T, Nagao T, Matsuda I, Bihlmayer G, Chulkov EV, Koroteev YM, Echenique PM, Saito M, Hasegawa S. Physical Review Letters 97, 146803 (2006). Comment on “Pressure Dependence of Fragile-to-Strong Transition and a Possible Second Critical Point in Supercooled Confined Water”. Cerveny S, Colmenero J, Alegría A. Physical Review Letters 97, 189802 (2006).

SCIENTIFIC ACTIVITY CFM 87

Publications Homogeneous Fermi liquid with “artificial” repulsive inverse square law interparticle potential energy. Nagy I, March NH, Echenique PM. Physics and Chemistry of Liquids 44, 571(2006). Electronic kinetic energy decrease as two metallic parallel C nanotubes are brought together from infinity. March NH, Rubio A. Physics Letters A 358, 334 (2006). Ab initio study of the double row model of the Si(553)-Au reconstruction. Riikonen S, Sánchez-Portal D. Surface Science 600, 1201 (2006). Electron-phonon interaction in a free standing beryllium monolayer. Leonardo A, Sklyadneva IY, Echenique PM, Chulkov EV. Surface Science 600, 3715 (2006). Electron-phonon interaction and hole (electron) lifetimes on Be(0001). Sklyadneva IY, Chulkov EV, Echenique PM, Eiguren A. Surface Science 600, 3792 (2006).

2006

Decay of electronic excitations in bulk metals and at surfaces. Chulkov EV, Leonardo A, Nechaev IA, Silkin VM. Surface Science 600, 3795 (2006). X-ray photoelectron diffraction study of Cu(111): Multiple scattering investigation. Despont L, Naumovic D, Clerc F, Koitzsch C, Garnier MG, Garcia de Abajo FJ, Van Hove MA, Aebi P. Surface Science 600, 380 (2006). Metal-insulator transition in the In/Si(111) surface. Riikonen S, Ayuela A, Sánchez-Portal D. Surface Science 600, 3821 (2006). Dynamical response function of a compressed lithium monolayer. Rodriguez-Prieto A, Silkin VM, Bergara A, Echenique PM. Surface Science 600, 3856 (2006). Charge-density oscillations at (111) noble metal surfaces. Silkin VM, Nechaev IA, Chulkov EV, Echenique PM. Surface Science 600, 3875 (2006). The Rashba-effect at metallic surfaces. Bihlmayer G, Koroteev YM, Echenique PM, Chulkov EV, Blugel S. Surface Science 600, 3888 (2006). Vibrations on Al surfaces covered by sodium. Rusina GG, Eremeev SV, Borisova SD, Sklyadneva Y, Chulkov EV. Surface Science 600, 3921 (2006). Methylthiolate adsorption on Au(111): Energetics, vibrational modes and STM imaging. Gonzalez-Lakunza N, Lorente N, Arnau A. Surface Science 600, 4039 (2006). Surface electronic structure of O(2X1)/Cu(110): Role of the surface state at the zone boundary Y-point in STS. Corriol A, Hager J, Matzdorf R, Arnau A. Surface Science 600, 4310 (2006).

88 CFM SCIENTIFIC ACTIVITY

Structure-conductivity relationships in chemical polypyrroles of low, medium and high conductivity. Carrasco PM, Grande HJ, Cortazar M, Alberdi JM, Areizaga J, Pomposo JA. Synthetic Metals 156, 420 (2006). Influence of plasmon-assisted charge exchange processes on ion-induced electron emission from metals. Rösler M, Pauly N, Dubus A, Diez Muiño R, Alducin M. Vacuum 80, 554 (2006). Energy and lifetime of surface plasmon from first-principles calculations. Silkin VM, Chulkov EV. Vacuum 81, 186 (2006).

2007

Self-assembly of silicide quantum dot arrays on stepped silicon surfaces by reactive epitaxy. Fernández L, Löffler M, Cordón J, Ortega JE. Applied Physics Letters 91, 263106 (2007). Quantum size effects of Pb overlayers at high coverages. Ayuela A, Ogando E, Zabala N. Applied Surface Science 254, 29 (2007). Dynamics of electrons and holes at surfaces. Chulkov EV, Leonardo A, Sklyadneva IY, Silkin VM. Applied Surface Science 254, 383 (2007). Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes. Fagan SB, Santos EJG, Souza AG, Mendes J, Fazzio A. Chemical Physics Letters 437, 79 (2007). Spectroscopic fingerprints of amine and imide functional groups in self-assembled monolayers. Ruiz-Osés M, González-Lakunza N, Silanes I, Gourdon A, Arnau A, Ortega JE. Chemphyschem 8, 1722 (2007). Dynamics of confined water in different environments. Cerveny S, Colmenero J, Alegria A. European Physical Journal-Special Topics 141, 49 (2007). On the momentum transfer dependence of the atomic motions in the α-relaxation range. Polymers vs. low molecular weight glass-forming systems. Sacristán J, Alvarez F, Colmenero J. Europhysics Letters 80, 38001 (2007). Valence electron correlation energy embracing the diamond-lattice materials C through Sn. March NH, Rubio A. International Journal Materials Science Simulations 1, 16 (2007).

SCIENTIFIC ACTIVITY CFM 89

Publications Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities. Andrade X, Botti S, Marques MAL, Rubio A. Journal of Chemical Physics 126, 184106 (2007). “Self-concentration” effects on the dynamics of a polychlorinated biphenyl diluted in 1,4-polybutadiene. Cangialosi D, Alegría A, Colmenero J. Journal of Chemical Physics 126, 204904 (2007). On the structure of the first hydration layer on NaCl(100): Role of hydrogen bonding. Cabrera-Sanfelix P, Arnau A, Darling GR, Sanchez-Portal D. Journal of Chemical Physics 126, 214707 (2007). Nonequilibrium GW approach to quantum transport in nano-scale contacts. Thygesen KS, Rubio A. Journal of Chemical Physics 126, 91101 (2007).

2007

Adam-Gibbs based model to describe the single component dynamics in miscible polymer blends under hydrostatic pressure. Schwartz GA, Alegria A, Colmenero J. Journal of Chemical Physics 127, 154907 (2007). Silicate chain formation in the nanostructure of cement-based materials. Ayuela A, Dolado JS, Campillo I, de Miguel YR, Erkizia E, Sánchez-Portal D, Rubio A, Porro A, Echenique PM. Journal of Chemical Physics 127, 164710 (2007). Ultrafast charge transfer and atomic orbital polarization. Deppe M, Föhlish A, Hennies F, Nagasono M, Beye M, Sanchez-Portal D, Echenique PM, Wurth W. Journal of Chemical Physics 127, 174708 (2007). On the formation of cementitious C-S-H nanoparticles. Manzano H, Ayuela A, Dolado JS. Journal of Computer-Aided Materials Design, 45 (2007). Homogeneous line width of rare-earth-doped glasses for levels in a Starki level ladder: A new simple rule. Auzel F, Balda R, Fernández J. Journal of Luminescence 122, 453 (2007). Temperature dependence of magnetic properties of Cu80Co19Ni1 thin microwires. Garcia C, Zhukov A, Zhukova V, Larin V, Gonzalez J, del Val JJ, Knobel M. Journal of Magnetism and Magnetic Materials 316, E71 (2007 ). Nanostructure and magnetic properties of Ni-substituted finemet ribbons. Iturriza N, Fernandez L, Ipatov M, Vara G, Pierna AR, del Val JJ, Chizhik A, Gonzalez J. Journal of Magnetism and Magnetic Materials 316, E74 (2007 ). Dielectric secondary relaxation and phenylene ring dynamics in bisphenol-A polycarbonate. Alegría A, Arrese-Igor S, Mitxelena O, Colmenero J. Journal of Non-Crystalline Solids 353, 4262 (2007). Dielectric study of the segmental relaxation of low and high molecular weight polystyrenes under hydrostatic pressure. Schwartz GA, Colmenero J, Alegría A. Journal of Non-Crystalline Solids 353, 4298 (2007). Dielectric properties of water in amorphous mixtures of polymers and other glass forming materials. Cerveny S, Colmenero J, Alegria A. Journal of Non-Crystalline Solids 353, 4523 (2007).

90 CFM SCIENTIFIC ACTIVITY

Laser action and upconversion of Nd3+ in tellurite bulk glass. Iparraguirre I, Azkargorta J, Fernández-Navarro JM, Al-Saleh M, Fernández J, Balda R. Journal of Non-Crystalline Solids 353, 990 (2007). Optimized geometry of the cluster Gd2O3 and proposed antiferromagnetic alignment of f-electron magnetic moment. Ayuela A, March N, Klein D. Journal of Physical Chemistry A 111, 10162 (2007). Advanced correlation functionals: Application to bulk materials and localized systems. Garcia-Gonzalez P, Fernandez J, Marini A, Rubio A. Journal of Physical Chemistry A 111, 12458 (2007). Spontaneous emergence of Cl-anions from NaCl(100) at low relative humidity. Cabrera-Sanfelix P, Sanchez Portal D, Verdaguer A, Darling GR, Salmeron M, Arnau A. Journal of Physical Chemistry C 111, 8000 (2007). Chemisorption of Sulfur and Sulfur-Based Simple Molecules on Au(111). Gonzalez-Lakunza N, Lorente N, Arnau A. Journal of Physical Chemistry C 111, 12383 (2007). Transport mean-free-path in K5Bi1-xNdx (MoO4)4 laser crystal powders. Illarramendi MA, Aramburu I, Fernández J, Balda R, Al-Saleh M. Journal of Physics-Condensed Matter 19, 036206 (2007).

2007

Plasmon excitation in beryllium: inelastic x-ray scattering experiments and first-principles calculations. Tirao G, Stutz G, Silkin VM, Chulkov EV, Cusatis C. Journal of Physics-Condensed Matter 19, 046297 (2007). Spectroscopy and frequency upconversion in Nd3+-doped TeO2–TiO2-Nb2O5 glass. Balda R, Fernández J, Arriandiaga MA, Fdez-Navarro JM. Journal of Physics-Condensed Matter 19, 086223 (2007). Atomic Motions in the αβ-region of Glass-Forming Polymers. Molecular versus Mode Coupling Theory Approach. Colmenero J, Narros A, Alvarez F, Arbe A, Moreno AJ. Journal of Physics-Condensed Matter 19, 205127 (2007). Anomalous Relaxation in Binary Mixtures: A Dynamic Facilitation Picture. Moreno AJ, Colmenero J. Journal of Physics-Condensed Matter 19, 205144 (2007). Phonons in ordered c (2 x 2) phases of Na and Li on Al (001). Rusina GG, Eremeev SV, Borisova SD, Sklyadneva IY, Echenique PM, Chulkov EV Journal of Physics-Condensed Matter 19, 266005 (2007). Global search in photoelectron diffraction structure determination using genetic algorithms. Viana ML, Díez Muiño R, Soares EA, Van Hove MA, de Carvalho VE. Journal of Physics-Condensed Matter 19, 446002 (2007). Light propagation in optical crystal powders: effects of particle size and volume filling factor. Garcia-Ramiro B, Illarramendi MA, Aramburu I, Fernández J, Balda R, Al-Saleh M. Journal of Physics-Condensed Matter 19, 456213 (2007). Tests of mode coupling theory in a simple model for two-component miscible polymer blends. Moreno AJ, Colmenero J. Journal of Physics-Condensed Matter 19, 466112 (2007).

SCIENTIFIC ACTIVITY CFM 91

Publications Experimental time-resolved photoemission and ab initio GW + T study of lifetimes of excited electrons in ytterbium. Marienfeld A, Cinchetti M, Bauer M, Aeschlimann M, Zhukov VP, Chulkov EV, Echenique PM. Journal of Physics-Condensed Matter 19, 496213 (2007). Characterization of light scattering in translucent ceramics. Illarramendi MA, Aramburu I, Fernández J, Balda R, Williams SN, Adegoke JA, Noginov MA. Journal of the Optical Society of America B-Optical Physics 24, 43 (2007). Nesting Induced Peierls-type Instability for Compressed Li-cI16. Rodriguez-Prieto A, Silkin VM, Bergara A. Journal of the Physical Society of Japan 76, 21 (2007). Single Component Dynamics in Miscible Poly(vinyl methyl ether)/Polystyrene Blends under Hydrostatic Pressure. Schwartz GA, Colmenero J, Alegría A. Macromolecules 40, 3246 (2007).

2007

Dynamic confinement effects in polymer blends. A quasielastic neutron scattering study of the slow component in the blend poly(vinyl acetate)/poly(ethylene oxide). Tyagi M, Arbe A, Alegría A, Colmenero J, Frick B. Macromolecules 40, 4568 (2007). Metal-Organic Honeycomb Nanomeshes with Tunable Cavity Size. Schlickum U, Decker R, Klappenberger F, Zoppellaro G, Klyatskaya S, Ruben M, Silanes I, Arnau A, Kern K, Brune H, Jarth JV. Nano Letters 7, 3813 (2007). Low-energy acoustic plasmons at metal surfaces. Diaconescu B, Pohl K, Vattuone L, Savio L, Hofmann P, Silkin VM, Pitarke JM, Chulkov EV, Echenique PM, Farías D, Rocca M. Nature 448, 57 (2007). Attosecond spectroscopy in condensed matter. Cavalieri AL, Muller N, Uphues Th, Yakovlev V, Baltuska A, Horvath B, Schmidt B, Blümel L, Holzwarth R, Hendel S, Drescher M, Kleineberg U, Echenique PM, Kienberger R, Krausz F, Heinzmann U. Nature 449, 1029 (2007). Surface patterning - Self - assembly works for superlattices. Ortega JE, Garcia de Abajo FJ. Nature Nanotechnology 2, 601 (2007). Spin dependent screening and Auger neutralization of singly-charged noble gas ions in metals. Juaristi JI, Alducin M. Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 256, 24 (2007). Two dimensional behaviour of friction at a metal surface with a surface state. Alducin M, Silkin VM, Juaristi JI. Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 256, 383 (2007). Spin-dependent electron excitation and emission in the neutralization of He+ ions at paramagnetic surfaces. Alducin M, Rösler M. Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 256, 423 (2007).

92 CFM SCIENTIFIC ACTIVITY

Dynamic screening and electron dynamics in low-dimensional metal systems. Silkin VM, Quijada M, Vergniory MG, Alducin M, Borisov AG, Díez Muiño R, Juaristi JI, Sánchez-Portal D, Chulkov EV, Echenique PM. Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 258, 72 (2007). Z1 oscillations in the spin polarization of electrons excited by slow ions in a spin-polarized electron gas. Vincent R, Juaristi JI, Nagy I. Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions with Materials and Atoms 258, 79 (2007). First luminescence study of the new oxyborate Na3La9O3(BO3)8:Nd3+. Balda R, Jubera V, Frayret C, Pechev S, Olazcuaga R, Gravereau P, Chaminade JP, Al-Saleh M, Fernández J. Optical Materials 30, 122 (2007). Characterization of light propagation in NdxY1-xAl(BO3)4 laser crystal powders. Illarramendi MA, Cascales C, Aramburu I, Balda R, Orera VM, Fernández J. Optical Materials 30, 126 (2007). Spectroscopy and concentration quenching of the infrared emissions in Tm3+-doped TeO2–TiO2-Nb2O5 glass. Balda R, Fernández J, García Revilla S, Fdez-Navarro JM. Optics Express 15, 6750 (2007).

Low energy quasiparticle dispersion of graphite by angle-resolved photoemission spectroscopy. Grüeneis A, Pichler T, Shiozawa H, Attacalite C, Wirtz L, Molodtsov SL, Follath R, Weber R, Rubio A. Physica Status Solidi B-Basic Solid State Physics 244, 4129 (2007).

2007

Mechanical properties of crystalline calcium-silicate-hydrates: comparison with cementitious C-S-H gels. Manzano H, Dolado JS, Guerrero A, Ayuela A. Physica Status Solidi A-Applications and Material Science 204, 1775 (2007).

Absorption of BN nanotubes under the influence of a perpendicular electric field. Attacalite C, Wirtz L, Marini A, Rubio A. Physica Status Solidi B-Basic Solid State Physics 244, 4288 (2007). Size effects in angle-resolved photoelectron spectroscopy of free rare-gas clusters. Rolles D, Zhang H, Pešić ZD, Bilodeau RC, Wills A, Kukk E, Rude BS, Ackerman GD, Bozek JD, Díez Muiño R, García de Abajo FJ, Berrah N. Physical Review A 75, 031201 (2007). Time-dependent density-functional calculation of the stopping power for protons and antiprotons in metals. Quijada M, Borisov AG, Nagy I, Díez Muiño R, Echenique PM. Physical Review A 75, 042902 (2007). Competition between vortex unbinding and tunneling in an optical lattice. Cazalilla MA, Iucci A, Giamarchi T. Physical Review A 75, 051603(R) (2007). Electron emission and energy loss in grazing collisions of protons with insulator surfaces. Gravielle MS, Aldazabal I, Arnau A, Ponce VH, Miraglia JE, Aumayr F, Lederer S, Winter H. Physical Review A 76, 012904 (2007). 3d-shell contribution to the energy loss of protons during grazing scattering from Cu(111) surfaces. Gravielle MS, Alducin M, Juaristi JI, Silkin VM. Physical Review A 76, 044901 (2007).

SCIENTIFIC ACTIVITY CFM 93

Publications Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement. Akbari A, March NH, Rubio A. Physical Review A 76, 32510 (2007). Adsorption and electronic excitation of biphenyl on Si(100): a theoretical STM analysis. Dubois M, Delerue C, Rubio A. Physical Review B (Rapid Communications) 75, 41302 (2007). Determination of compton profiles at solid surfaces from first-principles calculations. Lemell C, Arnau A, Burgdörfer J. Physical Review B 75, 014303 (2007). Quantum well states in ultrathin Bi films: Angle-resolved photoemission spectroscopy and first-principles calculations study. Hirahara T, Nagao T, Matsuda I, Bihlmayer G, Chulkov EV, Koroteev YM, Hasegawa S. Physical Review B 75, 035422 (2007).

2007

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids. Pemmaraju CD, Archer T, Sánchez-Portal D, Sanvito S. Physical Review B 75, 045101 (2007). Role of surface states in Auger neutralization of He+ ions on Ag surfaces. Sarasola A, Silkin VM, Arnau A. Physical Review B 75, 045104 (2007). Microscopic investigation of laser induced structural changes in single-wall carbon nanotubes. Jeschke HO, Romero AH, García ME, Rubio A. Physical Review B 75, 125112 (2007). Restored quantum size effects of Pb overlayers at high coverages. Ayuela A, Ogando E, Zabala N. Physical Review B 75, 153403 (2007). Thermally induced defects and the lifetime of electronic surface states. Fuglsang Jensen M, Kim TK, Bengio S, Sklyadneva IY, Leonardo A, Eremeev SV, Chulkov EV, Hofmann Ph. Physical Review B 75, 153404 (2007). Quantum Monte Carlo modelling of the spherically averaged structure factor of a many-electron system. Gaudoin R, Pitarke JM. Physical Review B 75, 155105 (2007). Role of the electric field in surface electron dynamics above the vacuum level. Pascual JI, Corriol C, Ceballos G, Aldazabal I, Rust H-P, Horn K, Pitarke JM, Echenique PM, Arnau A. Physical Review B 75, 165326 (2007). Surface-plasmon polaritons in a lattice of metal cylinders. Pitarke JM, Inglesfield JE, Giannakis N. Physical Review B 75, 165415 (2007). Excited states of Na nanoislands on the Cu(111) surface. Hakala T, Puska MJ, Borisov AG, Silkin VM, Zabala N, Chulkov EV. Physical Review B 75, 165419 (2007). Strong variation of dielectric response and optical properties of lithium under pressure. Silkin VM, Rodriguez-Prieto A, Bergara A, Chulkov EV, Echenique PM. Physical Review B 75, 172102 (2007).

94 CFM SCIENTIFIC ACTIVITY

Enhanced rashba spin-orbit splitting in Bi/Ag(111) and Pb/Ag(111) surface alloys. Bihlmayer G, Blügel S, Chulkov EV. Physical Review B 75, 195414 (2007). Electron-electron interaction in a two-dimensional electron gas: Bound states at low densities. Nagy I, Puska MJ, Zabala N. Physical Review B 75, 233105 (2007). Decay and dephasing of image-state electrons induced by Cs adsorbates on Cu(100) at intermediate coverage. Kazansky AK, Silkin VM, Chulkov EV, Borisov AG, Gauyacq JP. Physical Review B 75, 235412 (2007). Simple dynamic exchange-correlation kernel of a uniform electron gas. Constantin L, Pitarke JM. Physical Review B 75, 245127 (2007). Ab initio calculation of the phonon-induced contribution to the electron-state linewidth on the Mg(0001) surface versus bulk Mg. Leonardo A, Sklyadneva IY, Silkin VM, Echenique PM, Chulkov EV. Physical Review B 76, 035404 (2007).

Ultrafast dynamics and decoherence of quasiparticles excited in surface bands: Preasymptotic decay and dephasing of quasiparticles states. Lazic P, Silkin VM, Chulkov EV, Echenique PM, Gumhalter B. Physical Review B 76, 045420 (2007).

2007

Interplay between electronic and the atomic structure in the Si(557)-Au reconstruction from first principles. Riikonen S, Sánchez-Portal D. Physical Review B 76, 035410 (2007).

Crystal structure of SiH4 at high pressure. Degtyareva O, Martínez Canales A, Bergara A, Chen X-J, Song Y, Struzhkin VV, Mao H-k, Hemley RJ. Physical Review B 76, 064123 (2007). Image potential states of supported metallc nanosislands. Borisov AG, Hakala T, Puska MJ, Silkin VM, Zabala N, Chulkov EV, Echenique PM. Physical Review B 76, 121402 (2007). Direct observation of spin splitting in bismuth surface states. Hirahara T, Miyamoto K, Matsuda I, Kadono T, Kimura A, Nagao T, Bihlmayer G, Chulkov EV, Qiao S, Shimada K, Namatame H, Taniguchi M, Hasegawa S. Physical Review B 76, 153305 (2007). Two-dimensional localization of fast electrons in p(2x2) - Cs/Cu (111). Chis V, Caravati S, Butti G, Trioni MI, Cabrera-Sanfelix P, Arnau A, Hellsing B. Physical Review B 76, 153404 (2007). Excited electron dynamics in bulk ytterbium: Time-resolved two-photon photoemission and GW + T ab initio calculations. Zhukov VP, Chulkov EV, Echenique PM, Marienfeld A, Bauer M, Aeschlimann M. Physical Review B 76, 193107 (2007). Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids. Nazarov VU, Pitarke JM, Takada Y, Vignale G, Chang YC. Physical Review B 76, 205103 (2007).

SCIENTIFIC ACTIVITY CFM 95

Publications Water adsorption on O(2X2)/Ru (0001): STM experiments and first-principles calculations. Cabrera-Sanfelix P, Sánchez-Portal D, Mugarza A, Shimizu TM, Salmeron M, Arnau A. Physical Review B 76, 205438 (2007). First-principles calculation of charge transfer at surfaces: The case of core-excited Ar* (2p-13/2 4s) on Ru(0001). Sánchez-Portal D, Menzel D, Echenique PM. Physical Review B 76, 235406 (2007). Including the probe tip in theoretical models of inelastic scanning tunneling spectroscopy: CO on Cu(100). Teobaldi G, Peñalba M, Arnau A, Lorente N, Hofer WA. Physical Review B 76, 235407 (2007). Influence of hydrogen absorption on low-energy electronic collective excitations in palladium. Silkin VM, Chernov IP, Echenique PM, Koroteev YM, Chulkov EV. Physical Review B 76, 245105 (2007).

2007

GW-lifetimes of quasiparticle excitations in paramagnetic transition metals. Nechaev IA, Chulkov EV, Echenique PM. Physical Review B 76, 245125 (2007). Self-energy and lifetime of Shockley and image states on Cu(100) and Cu(111): Beyond the GW approximation of many-body theory. Vergniory MG, Pitarke JM, Echenique PM. Physical Review B 76, 245416 (2007). Route to calculate the length scale for the glass transition in polymers. Cangialosi D, Alegría A, Colmenero J. Physical Review E 75, 011514 (2007). Phenylene ring dynamics in phenoxy and the effect of intramolecular linkages on the dynamics of some engineering thermoplastics below the glass transition temperature. Arrese-Igor S, Arbe A, Alegría A, Colmenero J, Frick B. Physical Review E 75, 051801 (2007). Broadband dielectric study of oligomer of poly(vinyl acetate): A detailed comparison of dynamics with its polymer analog. Tyagi M, Alegría A, Colmenero J. Physical Review E 75, 061805 (2007). Positron-annihilation-lifetime response and broadband dielectric relaxation spectroscopy: Diethyl phthalate. Bartos J, Alegría A, Sausa O, Tyagi M, Gómez D, Kristiak J, Colmenero J. Physical Review E 76, 031503 (2007). Optimal control of quantum rings by terahertz laser pulses. Räsänen E, Castro A, Werschnik J, Rubio A, Gross EKU. Physical Review Letters 98, 157404 (2007). Polymer Chain Dynamics in a Random Environment: Heterogeneous Mobilities. Niedzwiedz K, Wischnewski A, Monkenbusch M, Richter D, Genix AC, Arbe A, Colmenero J, Strauch M, Straube E. Physical Review Letters 98, 168301 (2007). Vibrational properties of hexagonal boron nitride: inelastic X-ray scattering and ab initio calculations. Serrano J, Bosak A, Arenal R, Krisch M, Watanabe K, Taniguchi T, Kanda H, Rubio A, Wirtz L. Physical Review Letters 98, 95503 (2007).

96 CFM SCIENTIFIC ACTIVITY

Diffusion and Relaxation Dynamics in Cluster Crystals. Moreno AJ, Likos CN. Physical Review Letters 99, 107801 (2007). Hellman-Feynman operator sampling in diffusion Monte Carlo calculations. Gaudoin R, Pitarke JM. Physical Review Letters 99, 126406 (2007). Electronic stopping power in LiF from first principles. Pruneda JM, Sánchez-Portal D, Arnau A, Juaristi JI, Artacho E. Physical Review Letters 99, 235501 (2007). Sublattice magnetizations in non-zero magnetic field in an antiferromagnetic infinite-range Ising model. Ayuela A, Klein DJ, March NH. Physics Letters A 362, 468 (2007). Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement. March NH, Akbari A, Rubio A. Physics Letters A 370, 509 (2007). Ab-initio calculation of quasiparticle excitations lifetime in transition metals using GW approximation. Nechaev IA, Zhukov VP, Chulkov EV. Physics of the Solid State 49, 1811 (2007).

2007

Inclusion of the exchange-correlation effects in ab-initio calculations of plasmon dispersion and width in metals. Nechaev IA, Silkin VM, Chulkov EV. Physics of the Solid State 49, 1820 (2007). Dynamics of surface-localised electronic excitations studied with the scanning tunnelling microscope. Kröger J, Becker M, Jensen H, von Hofe Th, Néel N, Limot L, Berndt R, Crampin S, Pehlke E, Corriol C, Silkin VM, Sánchez-Portal D, Arnau A, Chulkov EV, Echenique PM. Progress in Surface Science 82, 293 (2007). Slab calculations and Green function recursive methods combined to study the electronic structure of surfaces: application to Cu(111)-(4x4)-Na. Sánchez-Portal D. Progress in Surface Science 82, 313 (2007). Band structure effects in the surface plasmon at the Be(0001) surface. Silkin VM, Chulkov EV, Echenique PM. Radiation Effects and Defects in Solid 162, 483 (2007). Interaction of slow multicharged ions with surfaces. Lemell C, Alducin M, Burgdörfer J, Juaristi JI, Schiessl K, Solleder B, Tökesi K. Radiation Physics and Chemistry 76, 412 (2007). Theory of surface plasmons and surface-plasmon polaritons. Pitarke JM, Silkin VM, Chulkov EV, Echenique PM. Reports on Progress in Physics 70, 1 (2007). The simplest double slit: interference and entanglement in double photoionization of H2. Akoury D, Kreidi K, Jahnke T, Weber Th, Staudte A, Schöffler M, Neumann M, Titze J, Schmidt LPH, Czasch A, Jagutzki O, Costa Fraga RA, Grisenti RE, Díez Muiño R, Cherepkov NA, Semenov SK, Ranitovic P, Cocke CL, Osipov T, Adaniya H, Thompson JC, Prior MH, Belkacem A, Landers A, Schmidt- Böcking H, Dörner R. Science 318, 949 (2007).

SCIENTIFIC ACTIVITY CFM 97

Publications Segmental dynamics in miscible polymer blends: recent results and open questions. Colmenero J, Arbe A. Soft Matter 3, 1474 (2007). Spin polarization of electrons emitted in the neutralization of He+ ions in solids. Alducin M, Juaristi JI, Diez Muiño R, Roesler M, Echenique PM. Springer Tracts in Modern Physics 225, 153 (2007). Diffusion properties of Cu(001) - c(2X2)-Pd surface alloys. Eremeev SV, Rusina GG, Chulkov EV. Surface Science 601, 3640 (2007). Dissociative adsorption of N2 on W(110): Theoretical study of the dependence on the incidence angle. Alducin M, Díez Muiño R, Busnengo HF, Salin A. Surface Science 601, 3726 (2007). Electron-phonon interaction in magnesium: From the monolayer to the Mg(0001) surface. Leonardo A, Sklyadneva IY, Echenique PM, Chulkov EV. Surface Science 601, 4018 (2007).

2007

Electron-phonon contribution to hole linewidth of the surface state on A1(001). Sklyadneva IY, Leonardo A, Echenique PM, Chulkov EV. Surface Science 601, 4022 (2007). Dynamic screening and electron-electron scattering in low-dimensional metallic systems. Silkin VM, Quijada M, Díez Muiño R, Chulkov EV, Echenique PM. Surface Science 601, 4546 (2007). Electron-phonon coupling in a sodium monolayer on Cu(111). Eremeev SV, Sklyadneva IY, Echenique PM, Borisova SD, Benedek G, Rusina GG, Chulkov EV. Surface Science 601, 4553 (2007).

98 CFM SCIENTIFIC ACTIVITY

Metallic nanoparticle arrays: a common substrate for both surface-enhanced raman scattering and surface-enhanced infrared absorption. Le F, Brandl DW, Urzhumov YA, Wang H, Kundu J, Halas NJ, Aizpurua J, Nordlander P. ACS Nano 2, 707 (2008). Friedel Oscillations in Carbon Nanotube Quantum Dots and Superlattices. Chico L, Ayuela A, Pelc M, Santos H, Jaskolski W. Acta Physica Polonica A 114, 1085 (2008). Hydration water dynamics in solutions of hydrophilic polymers, biopolymers and other glass forming materials by dielectric spectroscopy. Cerveny S, Alegría A, Colmenero J. AIP Conf. Proc. Complex Systems: 5th International Workshop on Complex Systems 982, 706 (2008). Dynamic screening and electron dynamics in non-homogeneous metal systems. Silkin VM, Balassis A, Leonardo A, Chulkov EV, Echenique PM. Applied Physics A-Materials Science & Processing 92, 453 (2008). Upconversion emission in Er3+-doped lead niobium germanate thin-film glasses produced by pulsed laser deposition. Lahoz F, Haro-Gonzalez P, Rivera-López F, González-Pérez S, Martín IR, Capuj NE, Afonso CN, Gonzalo J, Fernández J, Balda R. Applied Physics A-Materials Science & Processing 93, 621 (2008).

2008

Zr-metal adhesion on graphenic nanostructures. Sanchez-Paisal Y, Sanchez-Portal D, Garmendia N, Muñoz R, Obieta I, Arbiol J, Calvo-Barrio L, Ayuela A. Applied Physics Letters 93, 053101 (2008). Friedel-like Oscillations in Carbon nanotube quantum Dots. Ayuela A, Jaskólski W, Pelc M, Santos H, Chico L. Applied Physics Letters 93, 133106 (2008). Cluster-forming systems of ultrasoft repulsive particles: statics and dynamics. Likos CHN, Mladek BM, Moreno AJ, Gottwald D, Kahl G. Computer Physics Communications 179, 71 (2008). Fermi surface nesting and phonon instabilities in simple cubic calcium. Errea I, Martinez-Canales M, Oganov AR, Bergara A. High Pressure Research 28, 443 (2008). Time-dependent current-density functional theory for the friction of ions in an interacting electron gas. Nazarov VU, Pitarke JM, Takada Y, Vignale G, Chang YC. International Journal of Modern Physics B 22, 3813 (2008). Valence electron correlation energy embracing the diamond-lattice materials C through Sn. March NH, Rubio A. International Journal of Nanoelectronics and Materials 1, 17(2008) Nanocrystallization by current annealing (with and without tensile stress) of Fe73.5-xNixSi13.5B9Nb3Cu1 alloy ribbons (x=5, 10, and 20). Iturriza N, Murillo N, del Val JJ, Gonzalez J, Vara G, Pierna AR. Journal of Applied Physics 103, 113904 (2008). Response to “Comment on ‘Electronic structure of C60 on Au(887)‘ (J. Chem. Phys. 127, 067101 (2007))”. Schiller F, Ruiz-Osés M, Ortega JE, Segovia P, Martínez-Blanco J, Boyle BP, Pérez-Dieste V, Lobo J, Néel N, Berndt R, Kröger J. Journal of Chemical Physics 128, 037101 (2008).

SCIENTIFIC ACTIVITY CFM 99

Publications Broadband dielectric investigation on poly(vinyl pyrrolidone) and its water mixtures. Cerveny S, Alegria A, Colmenero J. Journal of Chemical Physics 128, 044901 (2008). The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces. Bocan GA, Díez Muiño R, Alducin M, Busnengo HF, Salin A. Journal of Chemical Physics 128, 154704 (2008). Neutron scattering investigation of a diluted blend of poly(ethylene oxide) in polyethersulfone. Genix AC, Arbe A, Arrese-Igor S, Colmenero J, Richter D, Frick B, Deen PP. Journal of Chemical Physics 128, 184901 (2008). Dielectric relaxation of polychlorinated biphenyl/toluene mixtures: Component dynamics. Cangialosi D, Alegría A, Colmenero J. Journal of Chemical Physics 128, 224508 (2008).

2008

Atomic motions in the αβ-merging region of 1,4-polybutadiene: A molecular dynamics simulation study. Narros A, Arbe A, Alvarez F, Colmenero J, Richter D. Journal of Chemical Physics 128, 224905 (2008). The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures. Castro A, Marques MAL, Romero AH, Oliveira MJT, Rubio A. Journal of Chemical Physics 129, 144110 (2008). Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100). Alducin M, Busnengo HF, Díez Muiño R. Journal of Chemical Physics 129, 224702 (2008). Short-range order and collective dynamics of poly(vinyl acetate): A combined study by neutron scattering and molecular dynamics simulations. Tyagi M, Arbe A, Alvarez F, Colmenero J, Gonzalez MA. Journal of Chemical Physics 129, 224903 (2008). Influence of S and P doping in a graphene sheet. Garcia ALE, Baltazar SE, Romero AH, Perez-Robles JF, Rubio A. Journal of Computational and Theoretical Nanoscience 5, 1 (2008). On the use of Neumann’s principle for the calculation of the polarizability tensor of nanostructures. Oliveira MJT, Castro A, Marques MAL, Rubio A. Journal of Nanoscience and Nanotechnology 8, 1 (2008). Structural and magnetic behaviour of soft magnetic Finemet-type ribbons. Iturriza N, Fernández L, Chizhik A, Vara G, Pierna AR, del Val JJ. Journal of Nanoscience and Nanotechnology 8, 6, 2912 (2008). Adsorption of water on O(2x2)/Ru(0001): Thermal stability and inhibition of dissociation. Mugarza A, Shimizu TK, Cabrera-Sanfelix P, Sanchez-Portal D, Arnau A, Salmeron M. Journal of Physical Chemistry C 112, 14052 (2008). Crystallographic and Electronic Structure of Self-Assembled DIP Monolayers on Au(111) Substrates. G. de Oteyza D, Barrena E, Ruiz-Osés M, Silanes I, Doyle BP, Ortega JE, Arnau A, Dosch H, Wakayama Y. Journal of Physical Chemistry C 112, 7168 (2008). Lindemann criterion and the anomalous melting curve of sodium. Martinez-Canales M, Bergara A. Journal of Physics and Chemistry of Solids 69, 2151 (2008).

100 CFM SCIENTIFIC ACTIVITY

The TTF finite-energy spectral features in photoemission of TTF–TCNQ: the Hubbard-chain description. Bozi D, Carmelo JMP, Penc K, Sacramento PD. Journal of Physics-Condensed Matter 20, 022205 (2008). The Siesta method. Developments and applicability. Artacho E, Anglada E, Diéguez O, Gale JD, García A, Junquera J, Martin RM, Ordejón P, Pruneda JM, Sánchez-Portal D, Soler JM. Journal of Physics-Condensed Matter 20, 064208 (2008). Electron-phonon interaction on an A1(001) surface. Sklyadneva IY, Chulkov EV, Echenique PM. Journal of Physics-Condensed Matter 20, 165203 (2008). Vibrations of alkali metal overlayers on metal surfaces. Rusina GG, Eremeev SV, Echenique PM, Benedek G, Borisova SD, Chulkov EV. Journal of Physics-Condensed Matter 20, 224007 (2008). Description of a migrating proton embedded in an electron gas. Vincent R, Lodder A, Nagy I, Echenique PM. Journal of Physics-Condensed Matter 20, 285218 (2008).

2008

Ab initio study of transport properties in defected carbon nanotubes-an O(N) approach. Biel B, Garcia-Vidal FJ, Rubio A, Flores F. Journal of Physics-Condensed Matter 20, 294214 (2008). Plasmon excitations at diffuse interfaces. Howie A, Rivacoba A, García de Abajo FJ. Journal of Physics-Condensed Matter 20, 304205 (2008). Theory of inelastic lifetimes of surface-state electrons and holes at metal surfaces. Pitarke JM, Vergniory MG. Journal of Physics-Condensed Matter 20, 304207 (2008). The role of an electronic surface state in the stopping power of a swift charged particle in front of a metal. Silkin, VM, Alducin M, Juaristi JI, Chulkov EV, Echenique PM. Journal of Physics-Condensed Matter 20, 304209 (2008). Sir John Pendry FRS - Foreword. Inglesfield J, Echenique PM. Journal of Physics-Condensed Matter 20, 304209 (2008). Anderson localization regime in carbon nanotubes-size dependent properties. Flores F, Biel B, Rubio A, Garcia-Vidal FJ, Gomez-Navarro C, de Pablo P, Gomez-Herrero J. Journal of Physics-Condensed Matter 20, 304211 (2008). Quantum well states, resonances and stability of metallic overlayers. Ogando E, Zabala N, Chulkov EV, Puska MJ. Journal of Physics-Condensed Matter 20, 315002 (2008). Dynamical functions of a 1D correlated quantum liquid. Carmelo JMP, Bozi D, Penc K. Journal of Physics-Condensed Matter 20, 415103 (2008). Electronic structure of ultrathin bismuth films with A7 and black-phosphorus-like structures. Yaginuma S, Nagaoka K, Nagao T, Bihlmayer G, Koroteev YM, Chulkov EV, Nakayama T. Journal of the Physical Society of Japan 77, 014701 (2008).

SCIENTIFIC ACTIVITY CFM 101

Publications Metal-nanoparticle plasmonics. Pelton M, Aizpurua J, Bryant G. Laser & Photonics Reviews 2, 136 (2008). Self-concentration and interfacial fluctuation effects on the local segmental dynamics of nanostructured diblock copolymer melts. Lund R, Willner L, Alegría A, Colmenero J, Richter D. Macromolecules (Communication to the Editor) 41, 511 (2008). Dynamical and structural aspects of the cold crystallization of poly(dimethylsiloxane) (PDMS). Lund R, Alegría A, Goitiandia L, Colmenero J, Gonzalez MA, Lindner P. Macromolecules 41, 1364 (2008). Miscible polymer blends with large dynamical asymmetry: A new class of solid-state electrolytes? Cangialosi D, Alegria A, Colmenero J. Macromolecules 41, 1565 (2008). Dynamics of Amorphous and Semicrystalline 1,4-trans-Poly(isoprene) by Dielectric Spectroscopy. Cerveny S, Zinck P, Terrier M, Arrese-Igor S, Alegría A, Colmenero J. Macromolecules 41, 8669 (2008).

2008

Close encounters between two nanoshells. Lassiter JB, Aizpurua J, Hernandez LI, Brandl DW, Romero I, Lal S, Hafner JH, Nordlander P, Halas NJ. Nano Letters 8, 1212 (2008). Terahertz near-field nanoscopy of mobile carriers in single semiconductor nanodevices. Huber AJ, Keilmann F, Wittborn J, Aizpurua J, Hillenbrand R. Nano Letters 8, 3766 (2008). Mapping the plasmon resonances of metallic nanoantennas. Bryant GW, García de Abajo FJ, Aizpurua J. Nano Letters 8, 631 (2008). Energy loss spectra of lithium under pressure. Rodriguez-Prieto A, Silkin VM, Bergara A, Echenique PM. New Journal of Physics 10, 053035 (2008). Origin of the surface-state band-splitting in ultrathin Bi films: from a Rashba effect to a parity effect. Hirahara T, Miyamoto K, Kimura A, Niinuma Y, Bihlmayer G, Chulkov EV, Nagao T, Matsuda I, Qiao S, Shimada K, Namatame H, Taniguchi M, Hasegawa S. New Journal of Physics 10, 083038 (2008). Interplay between electronic states and structure during Au faceting. Schiller F, Corso M, Cordon J, García de Abajo FJ, Ortega JE. New Journal of Physics 10, 113017 (2008). Spectroscopic properties of the 1.4 μm emission of Tm3+ ions in TeO2-WO3-PbO glasses. Balda R, Lacha LM, Fernandez J, Arriandiaga MA, Fernandez-Navarro JM, Muñoz-Martin D. Optics Express 16, 11836 (2008). On the origin of bichromatic laser emission in Nd3+-doped fluoride glasses. Azkargorta J, Iparraguirre I, Balda R, Fernández J. Optics Express 16, 11894 (2008). Ultrafast random laser emission in a dye-doped silica gel powder. García-Revilla S, Fernández J, Illarramendi MA, García-Ramiro B, Balda R, Cui H, Zayat M, Levy D. Optics Express 16, 12251 (2008).

102 CFM SCIENTIFIC ACTIVITY

Substrate-enhanced infrared near-field spectroscopy. Aizpurua J, Taubner T, García de Abajo FJ, Brehm M, Hillenbrand R. Optics Express 16, 1529 (2008). Optical spectroscopic study of Eu3+ crystal field sites in Na3La9O3(BO3)8 crystal. Cascales C, Balda R, Jubera V, Chaminade JP, Fernández J. Optics Express 16, 2653 (2008). Curie temperature of metallic ferromagnets Gd and Ni as a function of number of layers compared and contrasted. Ayuela A, March NH. Phase Transitions 81, 387 (2008). Coherent quantum switch driven by optimized laser pulses. Rasanen E, Castro A, Werschnik J, Rubio A, Gross EKU. Physica E-Low-Dimensional Systems & Nanostructures 40, 1593 (2008). First-principle approach to the study of spin relaxation times of excited electrons in metals. Zhukov VP, Chulkov EV, Echenique PM. Physica Status Solidi A-Applications and Materials Science 205, 1296 (2008). Band structure effects on the Be(0001) acoustic surface plasmon energy dispersion. Silkin VM, Pitarke JM, Chulkov EV, Diaconescu B, Pohl K, Vattuone L, Savio L, Hofmann Ph, Farías D, Rocca M, Echenique PM. Physica Status Solidi A-Applications and Materials Science 205, 1307 (2008).

2008

Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells. Quijada M, Borisov AG, Díez Muiño R. Physica Status Solidi A-Applications and Materials Science 205, 1312 (2008). Preparation and electronic properties of potassium doped graphite single crystals. Grüneis A, Attaccalite C, Rubio A, Molodtsov SL, Vyalikh DV, Fink J, Follath R, Pichler T. Physica Status Solidi B-Basic Solid State Physics 245, 2072 (2008) Energy-loss straggling of swift heavy ions in an electron gas. Nagy I, Vincent R, Juaristi JI, Echenique PM. Physical Review A 78, 012902 (2008). First-principles investigation of structural and electronic properties of ultrathin Bi films. Koroteev YM, Bihlmayer G, Chulkov EV, Bluegel S. Physical Review B 77, 045428 (2008). Time-dependent approach to electron pumping in open quantum systems. Stefanucci G, Kurth S, Rubio A, Gross EKU. Physical Review B 77, 075339 (2008). Optimal laser-control of double quantum dots. Räsänen E, Castro A, Werschnik J, Rubio A, Gross EKU. Physical Review B 77, 085324 (2008). Electronic band structure of carbon nanotube superlattices from first-principles calculations. Ayuela A, Chico L, Jaskolski W. Physical Review B 77, 085435 (2008). Conserving GW scheme for non-equilibrium quantum transport in molecular contacts. Thygesen KS, Rubio A. Physical Review B 77, 115333 (2008).

SCIENTIFIC ACTIVITY CFM 103

Publications Ultrafast electron-phonon decoupling in graphite. Ishioka K, Hase M, Kitajima M, Wirtz L, Rubio A, Petek H. Physical Review B 77, 121402(R) (2008). Quantum well and resonance-band split off in a K monolayer on Cu(111). Schiller F, Corso M, Urdanpilleta M, Ohta T, Bostwick A, McChesney JL, Rotenberg E, Ortega JE. Physical Review B 77, 153410 (2008). Systematic investigation of the structure of the Si(553)-Au surface from first principles. Riikonen S, Sánchez-Portal D. Physical Review B 77, 165418 (2008). Fulde-Ferrell-Larkin-Ovchinnikov pairing in one-dimensional optical lattices. Rizzi M, Polini M, Cazalilla MA, Bakhtiari MR, Tosi MP, Fazio R. Physical Review B 77, 245108 (2008).

2008

Interlayer exchange coupling in digital magnetic alloys. Men’shov VN, Tugushev VV, Echenique PM, Caprara S, Chulkov EV. Physical Review B 78, 024438 (2008). Cluster-surface and cluster-cluster interactions: ab initio calculations and modelling of Van der Waals forces. Botti S, Castro A, Andrade X, Rubio A, Marques MAL. Physical Review B 78, 035333 (2008). Nonlocal effects in the plasmons of nanowires and nanocavities excited by fast electron beams. Aizpurua J, Rivacoba A. Physical Review B 78, 035404 (2008). Manipulating quantum-well states by surface alloying: Pb on ultrathin Ag films. Hirahara T, Komorida T, Sato A, Bihlmayer G, Chulkov EV, He K, Matsuda I, Hasegawa S. Physical Review B 78, 035408 (2008). Half-metallic finite zigzag single-walled carbon nanotubes from first principles. Mañanes A, Duque F, Ayuela A, López MJ, Alonso JA. Physical Review B 78, 035432 (2008). Vibrations of small cobalt clusters on low-index surfaces of copper: Tight-binding simulations. Borisova SD, Eremeev SV, Rusina GG, Stepanyuk VS, Bruno P, Chulkov EV. Physical Review B 78, 075428 (2008). Theoretical study of quasiparticle inelastic lifetimes as applied to aluminum. Nechaev IA, Sklyadneva IY, Silkin VM, Echenique PM, Chulkov EV. Physical Review B 78, 085113 (2008). Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs. Horowitz CM, Proetto CR, Pitarke JM. Physical Review B 78, 085126 (2008). Electronic potential of a chemisorption interface. Zhao J, Pontius N, Winkelmann A, Sametoglu V, Kubo A, Borisov AG, Sánchez-Portal D, Silkin VM, Chulkov EV, Echenique PM, Petek H. Physical Review B 78, 085419 (2008). Direct resolution of unoccupied states in solids via two-photon photoemission. Schattke W, Krasovskii EE, Díez Muiño R, Echenique PM. Physical Review B 78, 155314 (2008).

104 CFM SCIENTIFIC ACTIVITY

Energy loss of charged particles moving parallel to a magnesium surface: Ab initio calculations. Vergniory MG, Silkin VM, Gurtubay IG, Pitarke JM. Physical Review B 78, 155428 (2008). Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001). Cabrera-Sanfelix P, Arnau A, Mugarza A, Shimizu TK, Salmeron M, Sánchez-Portal D. Physical Review B 78, 155438 (2008). Ab initio study of superconducting hexagonal Be2Li under pressure. Errea I, Martinez-Canales M, Bergara A. Physical Review B 78, 172501 (2008). Comment on “Vibrational and configurational parts of the specific heat at glass formation”. Cangialosi D, Alegría A, Colmenero J. Physical Review B 78, 176301 (2008). Switching on magnetism in Ni-doped graphene: Density functional calculations. Santos EJG, Ayuela A, Fagan SB, Mendes J, Azevedo DL, Souza AG, Sanchez-Portal, D. Physical Review B 78, 195420 (2008). Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene. Grüneis A, Attaccalite C, Wirtz L, Shiozawa H, Saito R, Pichler T, Rubio A. Physical Review B 78, 205425 (2008).

2008

First-principles calculations of dielectric and optical properties of MgB2. Balassis A, Chulkov EV, Echenique PM, Silkin VM. Physical Review B 78, 224502 (2008). Dynamic Jahn-Teller effect in electronic transport through single C60 molecules. Frederiksen T, Franke KJ, Arnau A, Schulze G, Pascual JI, Lorente N. Physical Review B 78, 233401 (2008). Ab initio study of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects. Marinopoulos AG, Reining L, Rubio A. Physical Review B 78, 235428 (2008). Lifetime of an adsorbate excitation modified by a tunable two-dimensional substrate. Wiesenmmayer M, Bauer M, Mathias S, Wessendorf M, Chulkov EV, Silkin VM, Borisov AG, Gauyacq JP, Echenique PM, Aeschlimann M. Physical Review B 78, 245410 (2008). Universal features of water dynamics in solutions of hydrophilic polymers, biopolymers, and small glass-forming materials. Cerveny S, Alegria A, Colmenero J. Physical Review E 77, 031803 (2008). Effect of stretching on the sub-Tg phenylene-ring dynamics of polycarbonate by neutron scattering. Arrese-Igor S, Mitxelena O, Arbe A, Alegria A, Colmenero J, Frick B. Physical Review E 78, 021801 (2008). High-Level correlated approach to the jellium surface energy, without uniform-electron-gas input. Constantin LA, Pitarke JM, Dobson JF, Garcia-Lekue A, Perdew JP. Physical Review Letters 100, 036401 (2008). Electron-electron correlation in graphite: a combined angle-resolved photoemission and first-principles study. Grüneis A, Attaccalite C, Pichler T, Zabolotnyy V, Shiozawa H, Molodtsov SL, Inosov D, Koitzsch A, Knupfer M, Schiessling J, Follath R, Weber R, Rudolf P, Wirtz L, Rubio A. Physical Review Letters 100, 037601 (2008).

SCIENTIFIC ACTIVITY CFM 105

Publications Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces. Juaristi JI, Alducin M, Díez Muiño R, Busnengo HF, Salin A. Physical Review Letters 100, 116102 (2008). Entangledlike Chain Dynamics in Nonentangled Polymer Blends with large dynamic asymmetry. Moreno AJ, Colmenero J. Physical Review Letters 100, 126001(2008). Formation of dispersive hybrid bands at an organic-metal interface. Gonzalez-Lakunza N, Fernández-Torrente I, Franke KJ, Lorente N, Arnau A, Pascual JI. Physical Review Letters 100, 156805 (2008). Comment on “Huge excitonic effects in layered hexagonal boron nitride”. Wirtz L, Marini A, Grüning M, Attaccalite C, Kresse G, Rubio A. Physical Review Letters 100, 189701 (2008). Crystal effects in the neutralization of He+ ions in the low energy ion scattering regime. Primetzhofer D, Markin SN, Juaristi JI, Taglauer E, Bauer P. Physical Review Letters 100, 213201 (2008).

2008

Collapse of the electron gas to two dimensions in density functional theory. Constantin LA, Perdew JP, Pitarke JM. Physical Review Letters 101, 016406 (2008). Superconducting high pressure phase of germane. Gao G, Oganov AR, Bergara A, Martinez-Canales M, Cui T, Iitaka T, Ma YM, Zou GT. Physical Review Letters 101, 107002 (2008). Optical Saturation Driven by Exciton Confinement in Molecular Chains: A Time-Dependent Density-Functional Theory Approach. Varsano D, Marini A, Rubio A. Physical Review Letters 101, 133002 (2008). Resonant plasmonic and vibrational coupling in a tailored nanoantenna for infrared detection. Neubrech F, Pucci A, Cornelius TW, Karim S, Garcia-Etxarri A, Aizpurua J. Physical Review Letters 101, 157403 (2008). Large surface charge density oscillations induced by subsurface phonon resonances. Chis V, Hellsing B, Benedek G, Bernasconi M, Chulkov EV, Toennies JP. Physical Review Letters 101, 206102 (2008). Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorptions sites. García-Lastra JM, Thygesen KS, Strange M, Rubio A. Physical Review Letters 101, 236806 (2008). Dynamic arrest in polymer melts: competition between packing and intramolecular barriers. Bernabei M, Moreno AJ, Colmenero J. Physical Review Letters 101, 255701 (2008). π Resonance of chemisorbed alkali atoms on noble metals. Borisov AG, Sametoglu V, Winkelmann A, Kubo A, Pontius N, Zhao J, Silkin VM, Gauyacq JP, Chulkov EV, Echenique PM, Petek H. Physical Review Letters 101, 266801 (2008). Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory. Alonso JL, Andrade X, Echenique P, Falceto F, Prada-Gracia D, Rubio A. Physical Review Letters 101, 96403 (2008).

106 CFM SCIENTIFIC ACTIVITY

Neutron and x-ray diffraction from liquid Rb. March NH, Nagy I, Echenique PM. Physics and Chemistry of Liquids 46, 481 (2008). Spontaneous magnetization related to internal energy in an assembly with long-range interaction: Predicted universal features fingerprints in experimental data from Fe and Ni. Ayuela A, March NH. Physics Letters A 372, 5617 (2008). Vibrational properties of the Pt(111)-p(2X2)-K surface superstructure. Rusina GG, Eremeev SV, Borisova SD, Chulkov EV. Physics of the Solid State 50, 1570 (2008). Electron-phonon interaction in the quantum well state of the 1 ML Na/Cu(111) system. Eremeev SV, Rusina GG, Borisova SD, Chulkov EV. Physics of the Solid State 50, 323 (2008). Anomalous relaxation of self-assembled alkyl nanodomains in high-order poly(n-alkyl methacrylates). Arbe A, Genix AC, Colmenero J, Richter D, Fouquet P. Soft Matter 4, 1792 (2008). Tuning reactive epitaxy of silicides with surfaces steps: Silicide quantum doy arrays on Si(111). Fernandez L, Loffler M, Cordon J, Ortega E. Superlattices and Microstructures 44, 378 (2008).

2009

Irreversible thermochromic behavior in gold and silver nanorod/polymeric ionic liquid nanocomposite films. Tollan CM, Marcilla R, Pomposo JA, Rodriguez J, Aizpurua J, Molina J, Mecerreyes D. ACS Applied Materials Interfaces 1, 348 (2009). Exploring the Tilt-Angle Dependence of Electron Tunneling across Molecular Junctions of Self-Assembled Alkanethiols. Frederiksen T, Munuera C, Ocal C, Brandbyge M, Paulsson M, Sanchez-Portal D, Arnau A. ACS Nano 3, 2073 (2009). Molecular Dynamics and Phase Transition in One-Dimensional Crystal of C60 Encapsulated Inside Single Wall Carbon Nanotubes. Abou-Hamad E, Kim Y, Wagberg T, Boesch D, Aloni S, Zettl A, Rubio A, Luzzi DE, Goze-Bac C. ACS Nano 3, 3878 (2009). Elastic properties of the main species present in Portland cement pastes. Manzano H, Dolado JS, Ayuela A. Acta Materialia 57, 1666 (2009). Balancing intermolecular and moleculeâ&#x20AC;&#x201C;substrate interactions in supramolecular assemblies. Garcia de Oteyza D, Silanes I, Ruiz-OsĂŠs M, Barrena E, Doyle BP, Arnau A, Dosch H, Wakayama Y, Ortega JE. Advanced Functional Materials 19, 259 (2009).

SCIENTIFIC ACTIVITY CFM 107

Publications Customized Electronic Coupling in Self-Assembled Donor-Acceptor Nanostructures. García de Oteyza D, Garcia-Lastra JM, Corso M, Doyle BP, Floreano L, Morgante A, Wakayama Y, Rubio A, Ortega JE. Advanced Functional Materials 19, 3567 (2009). Optical spin control in nanocrystalline magnetic nanoswitches. Echeverría-Arrondo C, Pérez-Conde J, Ayuela A. Applied Physics Letters 95, 043111 (2009). Quantum behavior of water protons in protein hydration shell. Pagnotta SE, Bruni F, Senesi R, Pietropaolo A. Biophysical Journal 96, 1939 (2009). Absorption Spectra of 4-Nitrophenolate Ions Measured in Vacuo and in Solution. Kirketerp MBS, Petersen MA, Wanko M, Leal LAE, Zettergren H, Raymo FM, Rubio A, Nielsen MB, Nielsen SB. ChemPhysChem 10, 1207 (2009).

2009

Hydrogen-Bonding Fingerprints in Electronic States of Two-Dimensional Supramolecular Assemblies. Gonzalez-Lakunza N, Canas-Ventura ME, Ruffieux P, Rieger R, Mullen K, Fasel R, Arnau A. ChemPhysChem 10, 2943 (2009). Non-Covalent Interactions in Supramolecular Assemblies Investigated with electron spectroscopies. Ruiz-Osés M, Garcia de Oteyza D, Fernandez-Torrente I, Gonzalez-Lakunza N, Schmidt-Weber PM, Kampen T, Horn K, Gourdon A, Arnau A, Ortega JE. ChemPhysChem 10, 896 (2009). The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory? Castro A, Marques MAL, Varsano D, Sottile F, Rubio A. Comptes Rendus Physique 10, 469 (2009). ABINIT: First-principles approach to material and nanosystem properties. Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Cote M, Deutsch T, Genovese L, Ghosez P, Giantomassi M, Goedecker S, Hamann DR, Hermet P, Jollet F, Jomard G, Leroux S, Mancini M, Mazevet S, Oliveira MJT, Onida G, Pouillon Y, Rangel T, Rignanese GM, Sangalli D, Shaltaf R, Torrent M, Verstraete MJ, Zerah G, Zwanziger JW. Computer Physics Communications 180, 2582 (2009). Quasielastic neutron scattering in soft matter. Sakai VG, Arbe A. Current opinion in Colloid & Interface Science 14, 381 (2009). Half-metallic behavior of a ferromagnetic metal monolayer in a semiconducting matrix. Caprara S, Tugushev VV, Echenique PM, Chulkov EV. EPL 85, 27006 (2009). Origin and manipulation of the Rashba splitting in surface alloys. Bentmann H, Forster F, Bihlmayer G, Chulkov EV, Moreschini L, Grioni M, Reinert F. EPL 87, 37003 (2009). Femtosecond laser pulse shaping for enhanced ionization. Castro A, Rasanen E, Rubio A, Gross EKU. EPL 87, 53001 (2009).

108 CFM SCIENTIFIC ACTIVITY

Study of lasing threshold and efficiency in laser crystal powders. García-Ramiro B, Aramburu I, Illarramendi MA, Fernández J, Balda R. European Physical Journal D 52, 195 (2009). Single photon double ionization of H2 by circularly polarized photons at a photon energy of 160 eV. Kreidi K, Akoury D, Jahnke T, Weber T, Staudte A, Schoffler M, Neumann N, Titze J, Schmidt LPH, Czasch A, Jagutzki O, Fraga RAC, Grisenti RE, Muiño RD, Cherepkov NA, Semenov SK, Ranitovic P, Cocke CL, Osipov T, Adaniya H, Thompson JC, Prior MH, Belkacem A, Landers A, Schmidt-Bocking H, Dorner R. European Physical Journal-Special Topics 169, 109 (2009). Probing free xenon clusters from within. Berrah N, Rolles D, Pesic ZD, Hoener M, Zhang H, Aguilar A, Bilodeau RC, Red E, Bozek JD, Kukk E, Muiño Diez R, Garcia de Abajo FJ. European Physical Journal-Special topics 169, 59 (2009). Effects of functionalized carbon nanotubes in peroxide crosslinking of diene elastomers. Barroso-Bujans F, Verdejo R, Perez-Cabero M, Agouram S, Rodriguez-Ramos I, Guerrero-Ruiz A, Lopez-Manchado MA. European Polymer Journal 45, 1017 (2009).

Determination of the nanoscale dielectric constant by means of a double pass method using electrostatic force microscopy. Riedel C, Arinero R, Tordjeman P, Ramonda M, Leveque G, Schwartz GA, Garcia de Oteyza D, Alegria A, Colmenero J. Journal of Applied Physics 106, 024315 (2009).

2009

Coercive field and energy barriers in partially disordered FePt nanoparticles. Aranda GR, Chubykalo-Fesenko O, Yanes R, Gonzalez J, del Val JJ, Chantrell RW, Takahashi YK, Hono K. Journal of Applied Physics 105, 07B514 (2009).

Influence of a dielectric layer on photon emission induced by a scanning tunneling microscope. Tao X, Dong ZC, Yang JL, Luo Y, Hou JG, Aizpurua J. Journal of Chemical Physics 130, 084706 (2009). Study of the dynamics of poly(ethylene oxide) by combining molecular dynamic simulations and neutron scattering experiments. Brodeck M, Alvarez F, Arbe A, Juranyi F, Unruh T, Holderer O, Colmenero J, Richter D. Journal of Chemical Physics 130, 094908 (2009). On the temperature dependence of the nonexponentiality in glass-forming liquids. Cangialosi D, Alegria A, Colmenero J. Journal of Chemical Physics 130, 124902 (2009). Dielectric relaxations in ribose and deoxyribose supercooled water solutions. Pagnotta SE , Cerveny S, Alegria A, Colmenero J. Journal of Chemical Physics 131 085102 (2009). High pressure dynamics of polymer/plasticizer mixtures. Schwartz GA, Paluch M, Alegria A, Colmenero J. Journal of Chemical Physics 131, 044906 (2009).

SCIENTIFIC ACTIVITY CFM 109

Publications The free-volume structure of a polymer melt, poly(vinyl methylether) from molecular dynamics simulations and cavity analysis. Racko D, Capponi S, Alvarez F, Colmenero J, Bartos J. Journal of Chemical Physics 131, 064903 (2009). Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation. Palummo M, Hogan C, Sottile F, Bagala P, Rubio A. Journal of Chemical Physics 131, 084102 (2009). Neutron scattering study of the dynamics of a polymer melt under nanoscopic confinement. Krutyeva M, Martin J, Arbe A, Colmenero J, Mijangos C, Schneider GJ, Unruh T, Su YX, Richter D. Journal of Chemical Physics 131, 174901 (2009). The Role of Intramolecular Barriers on the Glass Transition of Polymers: Computer Simulations versus Mode Coupling Theory. Bernabei M, Moreno AJ, Colmenero J. Journal of Chemical Physics 131, 204502 (2009).

2009

Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory. Capponi S, Arbe A, Alvarez F, Colmenero J, Frick B, Embs JP. Journal of Chemical Physics 131, 204901 (2009). Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory. Oliveira MJT, Nogueira F, Marques MAL, Rubio A. Journal of Chemical Physics 131, 214302 (2009). Exact Kohn-Sham potential of strongly correlated finite systems. Helbig N, Tokatly IV, Rubio, A. Journal of Chemical Physics 131, 224105 (2009). Dependence of Response Functions and Orbital Functionals on Occupation Numbers. Kurth S, Proetto CR, Capelle K. Journal of Chemical Theory and Computation 5, 693 (2009). Modified ehrenfest formalism for efficient large-scale ab initio molecular dynamics. Andrade X, Castro A, Zueco D, Alonso JL, Echenique P, Falceto F, Rubio A. Journal of Chemical Theory and Computation 5, 728 (2009). The many-body exchange-correlation hole at metal surfaces. Constantin LA, Pitarke JM. Journal of Chemical Theory and Computation 5, 895 (2009). Near infrared to visible upconversion of Er3+ in CaZrO3/CaSZ eutectic crystals with ordered lamellar microstructure. Balda R, Garcia-Revilla S, Fernandez J, Merino RI, Pena JI, Orera VM. Journal of Luminescence 129, 1422 (2009). Experimental and Theoretical Investigation of the Pyrrole/Al(100) Interface. Ruocco A, Chiodo L, Sforzini M, Palummo M, Monachesi P, Stefani G. Journal of Physical Chemistry A 113, 15193 (2009).

110 CFM SCIENTIFIC ACTIVITY

Solvation of KSCN in Water. Botti A, Pagnotta SE, Bruni F, Ricci MA. Journal of Physical Chemistry B 113, 10014 (2009). Aluminum incorporation to Dreierketten silicate chains. Manzano H, Dolado JS, Ayuela A. Journal of Physical Chemistry B 113, 2832 (2009). Photoexcitation of a light-harvesting supramolecular triad: A time-dependent DFT study. Spallanzani N, Rozzi CA, Varsano D, Baruah T, Pederson MR, Manghi F, Rubio A. Journal of Physical Chemistry B 113, 5345 (2009). Fingerprints of bonding motifs in DNA duplexes of adenine and thymine revealed from circular dichroism: synchrotron radiation experiments and TDDFT calculations. Nielsen LM, Holm AIS, Varsano D, Kadhane U, Hoffmann SV, Di Felice R, Rubio A, Nielsen SB. Journal of Physical Chemistry B 113, 9614 (2009). Hydrogenation of C60 in Peapods: Physical Chemistry in Nano Vessels. Abou-Hamad E, Kim Y, Talyzin AV, Goze-Bac C, Luzzi DE, Rubio A, Wagberg T. Journal of Physical Chemistry C 113, 8583 (2009).

Lorentz shear modulus of fractional quantum Hall states. Tokatly IV, Vignale G. Journal of Physics-Condensed Matter 121, 275603 (2009).

2009

A Dynamic landscape from femtoseconds to minutes for excess electrons at ice-metal interfaces. Bovensiepen U, Gahl C, Stahler J, Bockstedte A, Meyer M, Balleto F, Scandolo S, Zhu XY, Rubio A, Wolf A. Journal of Physical Chemistry C 113, 979 (2009).

Studies of Fe-Cu microwires with nanogranular structure. Zhukov A, Garcia C, del Val JJ, Gonzalez J, Knobel M, Serantes D, Baldomir D, Zhukova V. Journal of Physics-Condensed Matter 21, 035301 (2009). Dissipative effects in the dynamics of N2 on tungsten surfaces. Goikoetxea I, Juaristi JI, Alducin M, DĂez MuiĂąo R. Journal of Physics-Condensed Matter 21, 264007 (2009). Electronic states in faceted Au(111) studied with curved crystal surfaces. Corso M, Schiller F, Fernandez L, Cordon J, Ortega JE. Journal of Physics-Condensed Matter 21, 353001 (2009). Electromagnetic field enhancement in TERS configurations. Yang ZL, Aizpurua J, Xu HX. Journal of Raman Spectroscopy 40, 1343 (2009). Structural, Mechanical, and Reactivity Properties of Tricalcium Aluminate Using First-Principles Calculations. Manzano H, Dolado JS, Ayuela A. Journal of the American Ceramic Society 92, 897 (2009). Study of the induced potential produced by ultrashort pulses on metal surfaces. Faraggi M, Aldazabal I, Gravielle MS, Arnau A, Silkin VM. Journal of the Optical Society of America B-Optical Physics 26, 2331 (2009).

SCIENTIFIC ACTIVITY CFM 111

Publications Grafting of Poly(acrylic acid) onto an Aluminum Surface. Barroso-Bujans F, Serna R, Sow E, Fierro JLG, Veith M. Langmuir 25, 9094 (2009). Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Structure Factor of Poly(ethylene-alt-propylene). Perez-Aparicio R, Arbe A, Alvarez F, Colmenero J, Willner L. Macromolecules 42, 8271 (2009). Rouse-Model-Based Description of the Dielectric Relaxation of Nonentangled Linear 1,4-cis-Polyisoprene. Riedel C, Alegria A, Tordjeman P, Colmenero J. Macromolecules 42, 8492 (2009). Soft Confinement in Spherical Mesophases of Block Copolymer Melts. Moreno AJ, Colmenero J. Macromolecules 42, 8543 (2009).

2009

Polymer Dynamics of Well-Defined, Chain-End-Functionalized Polystyrenes by Dielectric Spectroscopy. Lund R, Plaza-Garcia S, Alegria A, Colmenero J, Janoski J, Chowdhury SR, Quirk RP. Macromolecules 42, 8875 (2009). Dichotomous Array of Chiral Quantum Corrals by a Self-Assembled Nanoporous Kagome Network. Klappenberger F, Kuhne D, Krenner W, Silanes I, Arnau A, GarcĂa de Abajo FJ, Klyatskaya S, Ruben M, Barth JV. Nano Letters 9, 3509 (2009). Acousto-plasmonic Hot Spots in Metallic Nano-Objects. Large N, Saviot L, Margueritat J, Gonzalo J, Afonso CN, Arbouet A, Langot P, Mlayah A, Aizpurua J. Nano Letters 9, 3732 (2009). Light Sources Coloured heat. Hillenbrand R, Aizpurua J. Nature Photonics 3, 609 (2009). Controlling the near-field oscillations of loaded plasmonic nanoantennas. Schnell M, Garcia-Etxarri A, Huber AJ, Crozier K, Aizpurua J, Hillenbrand R. Nature Photonics 3, 287 (2009). A model for pairing in two-dimensional electron gases. Nagy I, Zabala N, Echenique PM. New Journal of Physics 11, 063012 (2009). Ultracold gases of ytterbium: ferromagnetism and Mott states in an SU(6) Fermi system. Cazalilla MA, Ho AF, Ueda M. New Journal of Physics 11, 103033 (2009). Electron-phonon coupling in the surface electronic states on Pd(111). Sklyadneva IY, Heid R, Bohnen KP, Chulkov EV. New Journal of Physics 11, 103038 (2009). Electron-phonon coupling at surfaces and interfaces. Hofmann P, Sklyadneva IY, Rienks EDL, Chulkov EV. New Journal of Physics 11, 125005 (2009).

112 CFM SCIENTIFIC ACTIVITY

Heating electrons with ion irradiation: A first-principles approach. Pruneda JM, Sanchez-Portal D, Arnau A, Juaristi JI, Artacho E, Artacho E. Nuclear Instruments and Methods in Physics Reserach Section B-Beam Interactions with Materials and Atoms 267, 590 (2009). Laser cooling of Er3+ doped low-phonon materials: Current status and outlook. Garcia-Adeva AJ, Balda R, Fernández J. Optical Materials 31, 1075 (2009). One- and two-photon laser spectroscopy of silica gel-doped fluorescent nanoparticles. Garcia-Revilla S, Balda R, Fernández J. Optical Materials 31, 1086 (2009). Fluorescence line narrowing spectroscopy of Eu3+ in TeO2-TiO2-Nb2O5 glass. Cascales C, Balda R, Fernández J, Arriandiaga MA, Fdez-Navarro JM. Optical Materials 31, 1092 (2009). Spectroscopic properties and frequency upconversion of Er3+-doped 0.8CaSiO3-0.2Ca3(PO4)2 eutectic glass. Balda R, Merino RI, Pena JI, Orera VM, Arriandiaga MA, Fernández J. Optical Materials 31, 1105 (2009).

2009

Laser spectroscopy of Nd3+ ions in glasses with the 0.8CaSiO3-0.2Ca3(PO4)2 eutectic composition. Balda R, Merino RI, Peña JI, Orera VM, Fernández J. Optical Materials 31, 1319 (2009). Upconversion luminescence of transparent Er3+-doped chalcohalide glass–ceramics. Balda R, García-Revilla S, Fernández J, Seznec V, Nazabal V, Zhang XH, Adam JL, Allix M, Matzen G. Optical Materials 31, 760 (2009). Selected Papers of the Third International Workshop on Photonic and Electronic Materials San Sebastian, Spain, 4-6 July 2007 Preface. Fernandez J, Balda R. Optical Materials 31, V (2009). ABINIT: First low threshold random lasing in dye-doped silica nano powders. Garcia-Revilla S, Zayat M, Balda R, Al-Saleh M, Levy D, Fernandez J. Optics Express 17, 13202 (2009). A self-tunable Titanium Sapphire laser by rotating a set of parallel plates of active material. Iparraguirre I, Azkargorta J, Fernández J, Balda R, del Río Gaztelurrutia T, Illarramendi MA, Aramburu I. Optics Express 17, 3771 (2009). Broadband laser tunability of Nd3+ ions in 0.8CaSiO3-0.2Ca3(PO4)2 eutectic glass. Balda R, Fernández J, Iparraguirre I, Azkargorta J, García-Revilla S, Peña JI, Merino RI, Orera VM. Optics Express 17, 4382 (2009). Study of broadband near-infrared emission in Tm3+-Er3+ codoped TeO2-WO3-PbO glasses. Balda R, Fernández J, Fernández-Navarro JM. Optics Express 17, 8781 (2009).

SCIENTIFIC ACTIVITY CFM 113

Publications Fermi velocity renormalization in doped graphene. Attaccalite C, Rubio A. Physica Status Solidi B-Basic Solid State Physics, 2523 (2009). Time-dependent density-functional theory. Rubio A, Marques M. Physical Chemistry Chemical Physics 11, 4436 (2009). Towards a gauge invariant method for molecular chiroptical properties in TDDFT. Varsano D, Espinosa-Leal LA, Andrade X, Marques MAL, Di Felice R, Rubio A. Physical Chemistry Chemical Physics 11, 4481 (2009). Optical and magnetic properties of boron fullerenes. Botti S, Castro A, Lathiotakis NN, Andrade X, Marques MAL. Physical Chemistry Chemical Physics 11, 4523 (2009).

2009

Bound states in time-dependent quantum transport: oscillations and memory effects in current and density. Khosravi E, Stefanucci G, Kurth S, Gross EKU. Physical Chemistry Chemical Physics 11, 4535 (2009). Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain. Tokatly IV. Physical Chemistry Chemical Physics 11, 4621 (2009). Quantum simulation of the Hubbard model: The attractive route. Ho AF, Cazalilla MA, Giamarchi T. Physical Review A 79, 033620 (2009). Density-matrix theory for the ground state of spin-compensated harmonically confined two-electron model atoms with general interparticle repulsion. Akbari A, March NH, Rubio A. Physical Review A 80, 032509 (2009). Lattice modulation spectroscopy of strongly interacting bosons in disordered and quasiperiodic optical lattices. Orso G, Iucci A, Cazalilla MA, Giamarchi T. Physical Review A 80, 033625 (2009). Quantum quench dynamics of the Luttinger model. Iucci A, Cazalilla MA. Physical Review A 80, 063619 (2009). Charge-state-dependent collisional energy-loss straggling of swift ions in a degenerate electron gas. Nagy I, Aldazabal I. Physical Review A 80, 064901 (2009). Upconversion cooling of Er-doped low-phonon fluorescent solids. Garcia-Adeva AJ, Balda R, Fernandez J. Physical Review B 79, 033110 (2009).

114 CFM SCIENTIFIC ACTIVITY

Off-gap interface reflectivity of electron waves in Frabry-Pérot resonators. Schiller F, Leonardo A, Chulkov EV, Echenique PM, Ortega JE. Physical Review B 79, 033410 (2009). Effect of carrier confinement on exchange coupling in dilute magnetic semiconductors with self-organized nanocolumns. Caprara S, Men’shov VN, Tugushev VV, Echenique PM, Chulkov EV. Physical Review B 79, 035202 (2009). Comparing the image potentials for intercalated graphene with a two-dimensional electron gas with and without a gated grating. Gumbs G, Huang D, Echenique PM. Physical Review B 79, 035410 (2009). Resonating-valence-bond ground state of lithium nanoclusters. Nissenbaum D, Spanu L, Attaccalite C, Barbiellini B, Bansil A. Physical Review B 79, 035416 (2009). Exchange-correlation hole of a generalized gradient approximation for solids and surfaces. Constantin LA, Perdew JP, Pitarke JM. Physical Review B 79, 075126 (2009).

2009

Quasiparticles for quantum dots array in graphene and the associated Magnetoplasmons. Berman OL, Gumbs G, Echenique PM. Physical Review B 79, 075418 (2009). Influence of the tip in near-field imaging of nanoparticle plasmonic modes: Weak and strong coupling regimes. García-Etxarri A, Romero I, García de Abajo FJ, Hillenbrand R, Aizpurua J. Physical Review B 79, 125439 (2009). First-principles calculations of the magnetic properties of (Cd,Mn)Te nanocrystals. Echeverría-Arrondo C, Pérez-Conde J, Ayuela A. Physical Review B 79, 155319 (2009). Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach. Gavnholt J, Rubio A , Olsen T , Thygesen KS , Schiotz J. Physical Review B 79, 195405 (2009). Potassium-intercalated single-wall carbon nanotube bundles: Archetypes for semiconductor/metal hybrid systems. Kramberger C, Rauf H, Knupfer M, Shiozawa H, Batchelor D, Rubio A, Kataura H, Pichler T. Physical Review B 79, 195442 (2009). Electronic structure and electron-phonon coupling of doped graphene layers in KC8. Gruneis A, Attaccalite C, Rubio A, Vyalikh DV, Molodtsov SL, Fink J, Follath R, Eberhardt W, Buchner B, Pichler T. Physical Review B 79, 205106 (2009).

SCIENTIFIC ACTIVITY CFM 115

Publications Self-consistently renormalized quasiparticles under the electron-phonon interaction. Eiguren A, Ambrosch-Draxl C, Echenique PM. Physical Review B 79, 245103 (2009). Spin ordering in semiconductor heterostructures with ferromagnetic delta layers. Menâ&#x20AC;&#x2122;shov VN, Tugushev VV, Caprara S, Echenique PM, Chulkov EV. Physical Review B 80, 035315 (2009). Interface states in carbon nanotube junctions: Rolling up graphene. Santos H, Ayuela A, Jaskolski W, Pelc M, Chico L. Physical Review B 80, 035436 (2009). Ab initio calculations of zirconium adsorption and diffusion on graphene. Sanchez-Paisal Y, Sanchez-Portal D, Ayuela A. Physical Review B 80, 045428 (2009).

2009

Unusually weak electron-phonon coupling in the Shockley surface state on Pd(111). Sklyadneva Yu, Heid R, Silkin VM, Melzer A, Bohnen KP, Echenique PM, Fauster Th, Chulkov EV. Physical Review B 80, 045429 (2009). Ab initio calculation of low-energy collective charge-density excitations in MgB2. Silkin VM, Balassis A, Echenique PM, Chulkov EV. Physical Review B 80, 054521 (2009). Angle-resolved photoemission study of the graphite intercalation compound KC8: A key to graphene. Gruneis A, Attaccalite C, Rubio A, Vyalikh DV, Molodtsov SL, Fink J, Follath R, Eberhardt W, Buchner B, Pichler T. Physical Review B 80, 075431 (2009). Decay mechanisms of excited electrons in quantum-well states of ultrathin Pb islands grown on Si(111): Scanning tunneling spectroscopy and theory. Hong IP, Brun C, Patthey F, Sklyadneva IY, Zubizarreta X, Heid R, Silkin VM, Echenique PM, Bohnen KP, Chulkov EV, Schneider WD. Physical Review B 80, 081409 (2009). Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions. Gruneis A, Serrano J, Bosak A, Lazzeri M, Molodtsov SL, Wirtz L, Attaccalite C, Krisch M, Rubio A, Mauri F, Pichler T. Physical Review B 80, 085423 (2009). Pair formation temperature in jelliumlike two-dimensional electron gases. Nagy I, Zabala N, Echenique PM. Physical Review B 80, 092504 (2009). Hole dynamics in a two-dimensional spin-orbit coupled electron system: Theoretical and experimental study of the Au(111) surface state. Nechaev IA, Jensen MF, Rienks EDL, Silkin VM, Echenique PM, Chulkov EV, Hofmann P. Physical Review B 80, 113402 (2009). Lifetimes of quantum well states and resonances in Pb overlayers on Cu(111). Zugarramurdi A, Zabala N, Silkin VM, Borisov AG, Chulkov EV. Physical Review B 80, 115425 (2009).

116 CFM SCIENTIFIC ACTIVITY

Image potential states in graphene. Silkin VM, Zhao J, Guinea F, Chulkov EV, Echenique PM, Petek H. Physical Review B 80, 121408 (2009). Overhauser’s spin-density wave in exact-exchange spin-density functional theory. Kurth S, Eich FG. Physical Review B 80, 125120 (2009). Nonlocal transport through multiterminal diffusive superconducting nanostructures. Bergeret FS, Yeyati AL. Physical Review B 80, 174508 (2009). Electronic structure and lifetime broadening of a quantum-well state on p(2x2) K/Cu(111). Achilli S, Butti G, Trioni MI, Chulkov EV. Physical Review B 80, 195419 (2009). Position-dependent exact-exchange energy for slabs and semi-infinite jellium. Horowitz CM, Constantin LA, Proetto CR, Pitarke JM. Physical Review B 80, 235101 (2009).

Spectral properties of Cs and Ba on Cu(111) at very low coverage: Two-photon photoemission spectroscopy and electronic structure theory. Achilli S, Trioni MI, Chulkov EV, Echenique PM, Sametoglu V, Pontius N, Winkelmann A, Kubo A, Zhao J, Petek H. Physical Review B 80, 245419 (2009).

2009

Low-energy collective electronic excitations in Pd metal. Silkin VM, Chernov IP, Koroteev YM, Chulkov EV. Physical Review B 80, 245114 (2009).

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. García-Lastra JM, Rostgaard C, Rubio A, Thygesen KS. Physical Review B 80, 245427 (2009). Dynamical heterogeneity in binary mixtures of low-molecular-weight glass formers. Cangialosi D, Alegria A, Colmenero J. Physical Review E 80, 041505 (2009). Characterization of the “simple-liquid” state in a polymeric system: Coherent and incoherent scattering functions. Arbe A, Colmenero J. Physical Review E 80, 041805 (2009). Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes. Thygesen KS, Rubio A. Physical Review Letters 102, 046802 (2009). Novel Structures and Superconductivity of Silane under Pressure. Martinez-Canales M, Oganov AR, Ma Y, Yan Y, Lyakhov AO, Bergara A. Physical Review Letters 102, 087005 (2009).

SCIENTIFIC ACTIVITY CFM 117

Publications Comment on “Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces”. Juaristi JI, Alducin M, Díez Muiño R, BusnengoHF, Salin A. Physical Review Letters 102, 109602 (2009). Conservation of the lateral electron momentum at a metal-semiconductor interface studied by ballistic electron emission microscopy. Bobisch CA, Bannani A, Koroteev YM, Bihlmayer G, Chulkov EV, Möller R. Physical Review Letters 102, 136807 (2009). One-electron model for the electronic response of metal surfaces to subfemtosecond photoexcitation. Kazansky AK, Echenique PM. Physical Review Letters 102, 177401 (2009). Structural observation and kinetic pathway in the formation of polymeric micelles. Lund R, Willner L, Monkenbusch M, Panine P, Narayanan T, Colmenero J, Richter D. Physical Review Letters 102, 188301 (2009).

2009

Reduction of the superconducting gap of ultrathin Pb islands grown on Si(111). Brun C, Hong IP, Pattthey F, Sklyadneva IY, Heid R, Echenique PM, Bohnen KP, Chulkov EV, Schneider WD. Physical Review Letters 102, 207002 (2009). Quantum oscillations in coupled two-dimensional electron systems. Mathias S, Eremmev SV, Chulkov EV, Aeschlimann M, Bauer M. Physical Review Letters 103, 026802 (2009). Large Surface Charge Density Oscillations Induced by Subsurface Phonon Resonances (vol 101, 206102, 2008). Chis V, Hellsing B, Benedek G, Bernasconi M, Chulkov EV, Toennies JP. Physical Review Letters 103, 069902 (2009). Linear Continuum Mechanics for Quantum Many-Body Systems. Tao JM, Gao XL, Vignale G, Tokatly IV. Physical Review Letters 103, 086401 (2009). The femtosecond dynamics of electrons in metals. Zhukov VP, Chulkov EV. Physics - Uspekhi 52, 105 (2009). Vibrational properties of small cobalt clusters on the Cu(111) surface. Borisova SD, Rusina GG, Eremeev SV, Chulkov EV. Physics of the Solid State 51, 1271 (2009). Width of the quasiparticle spectral function in a two-dimensional electron gas with spin-orbit interaction. Nechaev IA, Chulkov EV. Physics of the Solid State 51, 1772 (2009). Ab initio GW calculations of the time and length of spin relaxation of excited electrons in metals with inclusion of the spin-orbit coupling. Zhukov VP, Chulkov EV. Physics of the Solid State 51, 2211 (2009).

118 CFM SCIENTIFIC ACTIVITY

Properties of quasiparticle excitations in FeCo ferromagnetic alloy. Nechaev IA, Chulkov EV. Physics of the Solid State 51, 754 (2009). Effect of point defects on the temperature dependence of the Linewidth of a surface electronic state on the Au(111) surface. Eremeev SV, Chulkov EV. Physics of the Solid State 51, 854 (2009). Cluster crystals in confinement. Van Teeffelen S, Moreno AJ, Likos CN. Soft Matter 5, 1024 (2009). Inelastic X-ray scattering and first-principles study of electron excitations in MgB2. Stutz G, Silkin VM, Tirao G, Balassis A, Chulkov EV, Echenique PM, Granado E, Garcia-Flores AF, Pagliuso PG. Solid State Communicatios 149, 1706 (2009).

2009 SCIENTIFIC ACTIVITY CFM 119

Workshops and Conferences 2005-09 The workshops and conferences listed here were organized by members of the CFM in collaboration with DIPC. Polymer-Based Complex Systems Workshop January 24-25, 2005 J. Colmenero (CFM-UPV/EHU and DIPC) Dynamics of Polymer Blends Workshop June 2-4, 2005 J. Colmenero (CFM-UPV/EHU and DIPC) D. Richter (Forschungszentrum Jülich, Germany) Summer School on Metamaterials for Microwave and Optical Technologies July 18-20, 2005 P.M. Echenique (CFM-UPV/EHU and DIPC) J. García de Abajo (CFM-CSIC) R. Gonzalo (Universidad Pública de Navarra) Albert Einstein Annus Mirabilis 2005 September 5-8, 2005 J. Colmenero (CFM-UPV/EHU and DIPC) P.M. Echenique (CFM-UPV/EHU and DIPC) A. Galindo (Universidad Complutense de Madrid) Workshop in honor of Antoine Salin Recent Advances on the Dynamics of Atomic and Molecular Particles Interacting with Gas and Solid Targets October 24-26, 2005 A. Arnau (CFM-UPV/EHU) H.F. Busnengo (Universidad de Rosario) C. Crespos (Université de Bordeaux) R. Díez Muiño (CFM-CSIC) P.M. Echenique (CFM-UPV/EHU and DIPC)

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Spanish Molecular Electronics Symposium March 24, 2006 J. Aizpurua (DIPC) A. Correia (PHANTOMS Foundation) D. Mecerreyes, (CIDETEC) D. Sánchez-Portal (CFM-CSIC) Prespectives in Nanoscience and Nanotechnology September 4-6, 2006 J. Aizpurua (DIPC) J.M. Pitarke (CFM-UPV/EHU) D. Sánchez-Portal (CFM-CSIC) Confinement: Universal Aspects in Soft Matter December 12-13, 2006 J. Colmenero (CFM-UPV/EHU and DIPC) Symposium on Surface Science 07 (3S07) March 11-17, 2007 Les Arcs (France) A. Arnau (CFM-UPV/EHU) P.M. Echenique (CFM-UPV/EHU and DIPC) P. Müller (CRMCN-CNRS) A. Saúl (CRMCN-CNRS) Ab-initio Approaches to Electron-phonon Coupling and Superconductivity May 28-30, 2007 O.K. Andersen (Max-Planck-Institute for Solid State Research) E.V. Chulkov (CFM-UPV/EHU) A. Leonardo (UPV/EHU and DIPC) I.I. Mazin (Center for Computational Materials Science) W.E. Picket (University of California) Summer School on Ab-initio Many-body Theory July 22-29, 2007 A. Rubio (CFM-UPV/EHU) C. Filippi (Universiteit Leiden, The Netherlands) A. Georges (Ecole Polytechnique, Palaiseau, France) A. Lichtenstein (Universität Hamburg, Germany) W.M. Temmerman (Daresbury Laboratory, UK)

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Elementary Reactive Processes at Surfaces August 30-September 1, 2007 M. Alducin (DIPC) H. F. Busnengo(Universidad de Rosario) R. Díez Muiño (CFM-CSIC) Efficient Density Functional Calculations: Hands-on Tutorial on the SIESTA Code November 20-23, 2007 A. Arnau (CFM-UPV/EHU) D. Sánchez Portal (CFM-CSIC) SoftComp Area 4 Meeting Universal Aspects in Soft Matter: Slow Dynamics December 12-13, 2007 J. Colmenero (CFM-UPV/EHU and DIPC) First Symposium of the NanoICT Coordinated Action February 26-26, 2008 A. Correia (Fundación Phantoms) D. Sánchez-Portal (CFM-CSIC) International Symposium on Electron Dynamics and Electron Mediated Phenomena at Surfaces: Femto-chemistry and Atto-physics, Ultrafast2008 May 7-8, 2008 P.M. Echenique (CFM-UPV/EHU and DIPC) D. Sánchez-Portal (CFM-CSIC) Quantum Coherence and Controllability at the Mesoscale May 12-23, 2008 B. Altshuler (Columbia Univerrsity) M.A. Cazalilla (CFM-CSIC) V. Fal’ko (Lancaster University) F. Guinea (ICMM-CSIC) Workshop on Bio-Inspired Photonic Structures July 9-15, 2009 J. Aizpurua (CFM-CSIC) P.M. Echenique (CFM-UPV/EHU and DIPC) A. Lucas (University of Namur) J.P. Vigneron (University of Namur)

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Workshops and Conferences

Summer School on Simulation Approaches to Problems in Molecular and Cellular Biology August 31-September 5, 2009 P. Carloni (SISSA and INFM Democritos) M. Parrinello (ETH Lugano) U. Rothlisberger (EPFL) A. Rubio (CFM-UPV/EHU) D. Sanchez-Portal (CFM-CSIC)

2005-09

Workshop on Inorganic Nanotubes Experiment and Theory September 2-4, 2009 A. Ayuela (CFM-CSIC) P.M. Echenique (CFM-UPV/EHU and DIPC) J. Sanchez-Dolado (NANOC â&#x20AC;&#x201C; LABEIN Technological Center) G. Seifert (TU Dresden Physikalische Chemie) Atom by Atom: Perspectives in nanoscience and nanotechnology - NANO 2009 September 28-30, 2009 P.M. Echenique (CFM-UPV/EHU and DIPC) J.M. Pitarke (CFM-UPV/EHU and CIC nanoGUNE) 5th Laser Ceramics Symposium: International Symposium on Transparent Ceramics for Photonic Applications December 9-11, 2009 J. Fernandez (CFM-UPV/EHU)

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Higher Education

Master’s in Nanoscience and PhD Program

Nanoscience and nanotechnology are highly cross-disciplinary areas. New technologies are currently arising based on basic and applied research on nanoscale systems. Hence, advanced research centers, as well as technology-based centers and companies, are requiring scientists with proper skills and experience in nanoscience and nanotechnology. Aware of the crucial role that the education and training of young scientists plays in the scientific and technological development of society, the Materials Physics Center CFM (CSIC-UPV/EHU) and the Materials Physics Department of the University of the Basque Country (UPV/EHU), in collaboration with Donostia International Physics Center (DIPC) and CIC nanoGUNE, have launched an international postgraduate program in Nanoscience. The Master’s students complete an individualized one-year program with 60 ECTS credits to be granted a Master’s degree in Nanoscience (MSc). In addition, the possibility of further research activity in some of the CFM research groups, which can eventually lead to a European PhD degree (Doctor Europeus), is offered as an integral part of the Program. The Master’s studies are thus framed within the ‘Physics of Nanostructures and Advanced Materials’ PhD Program, awarded with a quality distinction (Mención de Calidad) by the Spanish Ministry of Education. The objective of the Master’s Program is to provide the student with basic concepts and working tools in the field of Nanoscience. These tools include the use and interpretation of the results of experimental techniques specific of Nanotechnology research laboratories, topics related to nanomaterials and their applications, and a general knowledge on current research activity in the field. In addition, during the Master’s thesis work, the student will develop, based on a personal choice, either the skills required in the applied research activities carried on in Technological Centers or those necessary in the basic/oriented research carried on in academic research groups.

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Lectures are delivered in the Master’s Room (Aula Máster) of the CFM building. Most of the CFM permanent researchers contribute to this Program as lecturers. In the case of CSIC staff, this is particularly remarkable as there is no direct compensation for them in this activity. Other training activities (laboratory work, hands-on courses, etc.) also take place in the CFM facilities. The Master’s Program started activity in October 2007 and three classes have already graduated. In these three years, the Program has hosted students from four different continents, with roughly 50% of them being non-Spanish citizens. In the years to come, the general objective of the CFM is to consolidate our Master’s Program and make it a program of reference in Europe.

Theses 2005-09 Synthèse de nanotubes de nitrure de bore: études de la structure et des propriétés (vibrationnelles et électroniques) Raul Arenal de la Concha Université Paris-Sud, Orsay, France Directors: A. Rubio (CFM-UPV/EHU) and A. Loiseau (lLEM, France) February, 2005 Erantzun dinamikoa eta kitzikapen elektronikoak Ane Sarasola Iñiguez UPV/EHU Directors: P.M. Echenique (CFM-UPV/EHU) and A. Arnau (CFM-UPV/EHU) October, 2005 First principles response functions in low dimensional systems D. Daniele Varsano UPV/EHU Director: A. Rubio (CFM-UPV/EHU) July, 2006

HIGHER EDUCATION CFM 125

Higher Education

Análisis de los movimientos moleculares involucrados en la relajación dieléctrica de policarbonatos Olatz Mitxelena Gonzalez UPV/EHU Director: A. Alegria (CFM-UPV/EHU) September, 2006 Cornish-Fischer Distributions: Theory and Financial Applications Unai Ansejo Barra UPV/EHU Director: A. Bergara (CFM-UPV/EHU) February, 2007 Relación entre las Propiedades de Transporte de Gases y Movimientos Moleculares en Polímeros Membrana Iban Quintana Fernández UPV/EHU Directors: A. Arbe (CFM-CSIC) and J. Colmenero (CFM-UPV/EHU) May, 2007 First principles study of nanostructured surface reconstructions induced by the deposition of metals on vicinal Si(111) surfaces Sampsa Juhana Riikonen UPV/EHU Director: D. Sánchez-Portal (CFM-CSIC) October, 2007 Electronic Properties of Simple Metals Under High Pressure: A Theoretical Analysis Alvaro Rodríguez Prieto (doctorado europeo) UPV/EHU Directors: A. Bergara (CFM-UPV/EHU) and V.M. Silkin (DIPC) October, 2007 Many-body and band-structure effects on the interaction of electrons and ions with solids Maia García Vergniory UPV/EHU Director: J.M. Pitarke (CFM-UPV/EHU) and P.M. Echenique (CFM-UPV/EHU) November, 2007 Estudio de los movimientos moleculares en Polibutadienos con distinta microestructura mediante simulaciones de dinámica molecular y técnicas de dispersión de neutrones Arturo Narros González UPV/EHU Director: J. Colmenero (CFM-UPV/EHU) and F. Álvarez (CFM-UPV/EHU) December, 2007

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Theses

Electron-Phonon interaction in metals and elastic effects in quantum well resonators Aritz Leonardo Lizeranzu UPV/EHU Director: E. Chulkov (CFM-UPV/EHU) December, 2008 Relativistic effects in the optical response of low-dimensional structures: new developments and applications within a time-dependent density functional theory framework Micael Oliveira UPV/EHU Director: A. Rubio (CFM-UPV/EHU) January, 2009

2005-09

Study of the geometric and electronic structure of SAMs on the Au(111) surface Nora Gonzalez Lakunza UPV/EHU Directors: A. Arnau (CFM-UPV/EHU) and N. Lorente (CIN2- CSIC) January, 2009 Atomistic Simulation of Cement Materials Hegoi Manzano UPV/EHU Director: A. Ayuela (CFM-CSIC) October, 2009 Electronic excitations, energy loss and electron emission in the interaction of charged particles with metallic materials and Plasmon modes localized at surface singularities Remi Vincent UPV/EHU Director: J.I. Juaristi (CFM-UPV/EHU) December, 2009 Co-adsorption and self-assembly of complementary polyarenes on crystal metal surfaces Miguel Ruiz OsĂŠs UPV/EHU Director: J.E. Ortega (CFM-UPV/EHU) December, 2009

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The image on the cover was created by Stephen Poterala at the Materials Science and Engineering Department of The Pennsylvania State University. â&#x20AC;&#x153;These intergrown plates were formed during an attempt to synthesize discshaped platelets of lead titanate. The platelets can be used to create textured ceramics for transducers in sonar and medical equipment. Although this particular attempt failed, the resulting bookcase-like structures are made of a previously unknown lead bismuth titanate compound.â&#x20AC;?

Creative direction and design Lauren Hammond http://laurenhammond.weebly.com Cover image Stephen Poterala Photography Javier Larrea www.jlarrea.com Printing Reproducciones Igara www.igara.com

2010

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