Quantification of finite-temperature effects on adsorption geometries of π-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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| Main Authors: | , , , , , , , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
12 July 2013
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| In: |
Physical review. B, Condensed matter and materials physics
Year: 2013, Volume: 88, Issue: 3, Pages: 1-5 |
| ISSN: | 1550-235X |
| DOI: | 10.1103/PhysRevB.88.035421 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1103/PhysRevB.88.035421 Verlag, lizenzpflichtig, Volltext: https://link.aps.org/doi/10.1103/PhysRevB.88.035421 
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| Author Notes: | G. Mercurio, R.J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F.S. Tautz |
| 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. |
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| Item Description: | Gesehen am 20.05.2021 |
| Physical Description: | Online Resource |
| ISSN: | 1550-235X |
| DOI: | 10.1103/PhysRevB.88.035421 |