Article (Scientific journals)
Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
Mercurio, G.; Maurer, R. J.; Liu, W. et al.
2013In Physical Review. B, Condensed Matter and Materials Physics, 88 (3)
Peer reviewed
 

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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.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-84880800138
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
External co-authors :
yes
Title :
Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
Publication date :
2013
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
Volume :
88
Issue :
3
Peer reviewed :
Peer reviewed
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