Electronic Structure of Heavy Halogen Atoms Adsorbed on the Cu(111) Surface: A Combined ARPES and First Principles Calculations Study
| Autor: | Bertrand Kierren, Sarah Xing, Geoffroy Kremer, Julien E. Rault, Giorgio Contini, Yannick Fagot-Revurat, Sébastien Lebègue, Daniel Malterre, Won June Kim, Patrick Le Fèvre, François Bertran, Muriel Sicot, Dario Rocca |
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| Přispěvatelé: | Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Institut Jean Lamour (IJL), Université de Lorraine (UL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Istituto di Struttura della Materia (CNR-ISM), Consiglio Nazionale delle Ricerche [Roma] (CNR), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), IMPACT N4S, ANR-15-IDEX-0004,LUE,Isite LUE(2015) |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Photoemission spectroscopy Angle-resolved photoemission spectroscopy 02 engineering and technology Electronic structure 010402 general chemistry DFT 01 natural sciences Molecular physics Overlayer Ullmann coupling Atom Physical and Theoretical Chemistry [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] Cu(111) [PHYS]Physics [physics] ARPES 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Brillouin zone General Energy Halogen [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Density functional theory Br 0210 nano-technology |
| Zdroj: | Journal of Physical Chemistry C Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (43), pp.26309-26314. ⟨10.1021/acs.jpcc.9b07057⟩ Journal of physical chemistry. C 123 (2019): 26309–26314. doi:10.1021/acs.jpcc.9b07057 info:cnr-pdr/source/autori:Kim, Won June; Xing, Sarah; Kremer, Geoffroy; Sicot, Muriel; Kierren, Bertrand; Malterre, Daniel; Contini, Giorgio; Rault, Julien; Le Fevre, Patrick; Bertran, Francois; Rocca, Dario; Fagot-Revurat, Yannick; Lebegue, Sebastien/titolo:Electronic Structure of Heavy Halogen Atoms Adsorbed on the Cu(111) Surface: A Combined ARPES and First Principles Calculations Study/doi:10.1021%2Facs.jpcc.9b07057/rivista:Journal of physical chemistry. C/anno:2019/pagina_da:26309/pagina_a:26314/intervallo_pagine:26309–26314/volume:123 |
| ISSN: | 1932-7447 1932-7455 |
| DOI: | 10.1021/acs.jpcc.9b07057⟩ |
| Popis: | International audience; By means of angle-resolved photoemission spectroscopy and density functional theory calculations, we investigate the electronic structure of a Br or I atom overlayer on the Cu(111) surface produced by the well-known Ullmann coupling reaction. We found that the iodine adsorbate induces two spin–orbit split highly dispersive bands, which are well-separated from the bulk Cu 3d bands, whereas the bromine-induced bands are flat and largely hybridized with the copper states. Also, our measured constant energy maps show that the I-induced bands have a parabolic shape in the whole surface Brillouin zone, which is confirmed by our calculations. Overall, the agreement between theory and experiments is excellent, giving new insights into the electronic structure of halogen atoms on noble metals and their possible influence on the molecular electronic structure. |
| Databáze: | OpenAIRE |
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