Quantification of finite-temperature effects on adsorption geometries of $\pi$-conjugated molecules

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 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.

12 pages, 3 figures

References in corpus (3)

• A Higher-Accuracy van der Waals Density Functional
• Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
• Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional

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• Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
• Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
• Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
• Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates
• Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene
• From a bistable adsorbate to a switchable interface: tetrachloropyrazine on Pt(111)
• Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy Level Alignment and Interfacial Band Formation