Quantification of finite-temperature effects on adsorption geometries of [pi]-conjugated molecules: Azobenzene/Ag(111)

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 improv...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-07, Vol.88 (3)
Main Authors: Mercurio, G, Maurer, R J, Liu, W, Hagen, S, Leyssner, F, Tegeder, P, Meyer, J, Tkatchenko, A, Soubatch, S, Reuter, K, Tautz, F S
Format: Article
Language:English
Subjects:
Adsorption
Condensed matter
Density functional theory
Dispersions
Screening
Switches
Torsion
X-rays
Online Access:Get full text
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Summary: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.
ISSN:1098-0121
1550-235X