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Adsorption of large hydrocarbons on coinage metals: a van der Waals density functional study
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2014 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 15, no 13, 2851-2858 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of organic molecules onto the close-packed facets of coinage metals is studied, and how accurately adsorption heights can be described by using recent advances of the van der Waals density functional (vdWDF), with optPBE/vdWDF, optB86b/vdWDF, vdWDF2, and rev/vdWDF2 functionals is illustrated. The adsorption of two prototypical aromatic hydrocarbons is investigated, and the calculated adsorption heights are compared to experimental literature values from normal incident X-ray standing wave absorption and a state-of-the-art semi-empirical method. It is shown that both the optB86b/vdWDF and rev/vdWDF2 functionals describe adsorption heights with an accuracy of 0.1 Å, compared to experimental values, and are concluded as reliable methods of choice for related systems.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2014. Vol. 15, no 13, 2851-2858 p.
Keyword [en]
density functional calculations, metal–organic interfaces, adsorption, van der waals density functional, van der waals interactions
National Category
Condensed Matter Physics Physical Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-107770DOI: 10.1002/cphc.201402063ISI: 000341565600029PubMedID: 25044659OAI: oai:DiVA.org:liu-107770DiVA: diva2:727368
Available from: 2014-06-19 Created: 2014-06-19 Last updated: 2017-12-05

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