title: Adsorption of large hydrocarbons on coinage metals: a van der Waals density functional study.
abstract: 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.
authors.affiliation: Department of Physics, Chemistry and Biology, IFM, Linköping University, 581 83 Linköping (Sweden). jonas.bjork@liu.se.
authors.forename: Jonas
authors.initials: J
authors.lastname: Björk
authors.forename: Sven
authors.initials: S
authors.lastname: Stafström
keywords: adsorption; density functional calculations; metal-organic interfaces; van der waals density functional; van der waals interactions