Reference : Quantification of finite-temperature effects on adsorption geometries of π-conjugated...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25671
Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
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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 mailto [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

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