title: Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite.
abstract: It is shown that it is now possible to include van der Waals (vdW) interactions via a nonempirical implementation of density functional (DF) theory to describe the correlation energy in electronic structure calculations on infinite systems of no particular symmetry. The vdW-DF theory [Phys. Rev. Lett. 92, 246401 (2004)] is applied to the adsorption of benzene and naphthalene on an infinite sheet of graphite, as well as the binding between two graphite sheets. A comparison with recent thermal-desorption data [Phys. Rev. B 69, 155406 (2004)] shows great promise for the vdW-DF method.
authors.affiliation: Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Svetla D
authors.initials: SD
authors.lastname: Chakarova-Käck
authors.forename: Elsebeth
authors.initials: E
authors.lastname: Schröder
authors.forename: Bengt I
authors.initials: BI
authors.lastname: Lundqvist
authors.forename: David C
authors.initials: DC
authors.lastname: Langreth