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

@article{Kck2006ApplicationOV,
  title={Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite.},
  author={Svetla Chakarova K{\"a}ck and Elsebeth Schr{\"o}der and Bengt I. Lundqvist and David C. Langreth},
  journal={Physical review letters},
  year={2006},
  volume={96 14},
  pages={
          146107
        }
}
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… CONTINUE READING

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