Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite

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. Let...

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Veröffentlicht in:Physical review letters 2006-04, Vol.96 (14), p.146107-146107, Article 146107
Hauptverfasser: Chakarova-Käck, Svetla D, Schröder, Elsebeth, Lundqvist, Bengt I, Langreth, David C
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.96.146107