Reference : Quantification of finite-temperature effects on adsorption geometries of π-conjugated...

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/10993/25671

Title :	Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
Language :	-
Author, co-author :	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]
Publication date :	2013
Journal title :	Physical Review B - Condensed Matter and Materials Physics
Volume :	88
Issue/season :	3
Peer reviewed :	Yes (verified by ORBilu)
Audience :	International
ISSN :	10980121
Abstract :	[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.
Permalink :	http://hdl.handle.net/10993/25671
DOI :	10.1103/PhysRevB.88.035421

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