Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
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- 14 April 2006
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 96 (14) , 146107
- https://doi.org/10.1103/physrevlett.96.146107
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.Keywords
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