Molecular adsorption on metal surfaces with van der Waals density functionals

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DOIResolve DOI: https://doi.org/10.1103/PhysRevB.85.121409
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FormatText, Article
Journal titlePhysical Review B
ISSN1098-0121
1550-235X
Volume85
Issue12
Abstract
The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(111), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces.
Publication date
PublisherAmerican Physical Society
LanguageEnglish
Peer reviewedYes
NPARC number23003161
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Record modified2020-06-03
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