title: Theoretical study of the adsorption of benzene on coinage metals.
abstract: The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M = Cu), silver (M = Ag) and gold (M = Au) is studied on the basis of density functional theory (DFT) calculations with an empirical dispersion correction (D3). Variants of the Perdew-Burke-Ernzerhof functionals (PBE, RPBE and RevPBE) in combination with different versions of the dispersion correction (D3 and D3(BJ)) are compared. PBE-D3, PBE-D3(BJ) and RPBE-D3 give similar results which exhibit a good agreement with experimental data. RevPBE-D3 and RevPBE-D3(BJ) tend to overestimate adsorption energies. The inclusion of three-center terms (PBE-D3(ABC)) leads to a slightly better agreement with the experiment in most cases. Vertical adsorbate-substrate distances are calculated and compared to previous theoretical results. The observed trends for the surfaces and metals are consistent with the calculated adsorption energies.
authors.affiliation: Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany.
authors.forename: Werner
authors.initials: W
authors.lastname: Reckien
authors.affiliation: Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany.
authors.forename: Melanie
authors.initials: M
authors.lastname: Eggers
authors.affiliation: Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Bredow
keywords: adsorption; benzene; coinage metals; density functional theory; dispersion correction; template