Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

Details Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

2006-01-09

arxiv.org/abs/cond-mat/0601161v1

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.96.146107

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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