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

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21814

Liu,  Wei
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22175

Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

PhysRevB.88.035421.pdf
(Publisher version), 448KB

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Citation

Mercurio, G., Maurer, R. J., Liu, W., Hagen, S., Leyssner, F., Tegeder, P., et al. (2013). Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Physical Review B, 88(3): 035421. doi:10.1103/PhysRevB.88.035421.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-14DC-2
Abstract
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.