Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
Svetla D. Chakarova Kack, Elsebeth Schroder, Bengt I. Lundqvist, David C. Langreth
Abstract
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no particular symmetry. The vdW-DF functional [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. Comparison with recent thermal desorption data [Phys. Rev. B 69, 535406 (2004)] shows great promise for the vdW-DF method.
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