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】

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