期刊论文详细信息
Quantification of finite-temperature effects on adsorption geometries of p-conjugated molecules: Azobenzene/Ag(111) | |
Article | |
关键词: SURFACES; DIPOLE; | |
DOI : 10.1103/PhysRevB.88.035421 | |
来源: SCIE |
【 摘 要 】
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.
【 授权许可】
Free