| Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111) |
| - |
| Mercurio, G. [Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany, Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany] |
| Maurer, R. J. [Department Chemie, Technische Universität München, Lichtenbergstraße 4, 85747 Garching, Germany] |
| Liu, W. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany] |
| Hagen, S. [Freie Universität Berlin, Fachbereich Physik, Arnimallee 14, 14195 Berlin, Germany] |
| Leyssner, F. [Freie Universität Berlin, Fachbereich Physik, Arnimallee 14, 14195 Berlin, Germany] |
| Tegeder, P. [Freie Universität Berlin, Fachbereich Physik, Arnimallee 14, 14195 Berlin, Germany, Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany] |
| Meyer, J. [Department Chemie, Technische Universität München, Lichtenbergstraße 4, 85747 Garching, Germany] |
| Tkatchenko, Alexandre [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany] |
| Soubatch, S. [Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany, Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany] |
| Reuter, K. [Department Chemie, Technische Universität München, Lichtenbergstraße 4, 85747 Garching, Germany] |
| Tautz, F. S. [Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany, Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany] |
| 2013 |
| Physical Review B - Condensed Matter and Materials Physics |
| 88 |
| 3 |
| Yes (verified by ORBilu) |
| International |
| 10980121 |
| [en] The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of nonlocal collective substrate response (screening) in the dispersion correction improves the description of dense monolayers of azobenzene, which exhibit a substantial torsion of the molecule. Nevertheless, for a quantitative agreement with experiment explicit consideration of the effect of vibrational mode anharmonicity on the adsorption geometry is crucial. © 2013 American Physical Society. |
| http://hdl.handle.net/10993/25671 |
| 10.1103/PhysRevB.88.035421 |