Report
Quantification of finite-temperature effects on adsorption geometries of $\pi$-conjugated molecules
| العنوان: | Quantification of finite-temperature effects on adsorption geometries of $\pi$-conjugated molecules |
|---|---|
| المؤلفون: | Mercurio, G., Maurer, R. J., Liu, W., Hagen, S., Leyssner, F., Tegeder, P., Meyer, J., Tkatchenko, A., Soubatch, S., Reuter, K., Tautz, F. S. |
| المصدر: | Phys. Rev. B 88, 035421 (2013) |
| سنة النشر: | 2014 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics |
| الوصف: | 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 non-local 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. Comment: 12 pages, 3 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.88.035421 |
| URL الوصول: | http://arxiv.org/abs/1405.3670 |
| رقم الانضمام: | edsarx.1405.3670 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.88.035421 |
|---|