Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

Karen Johnston, Jesper Kleis, Bengt I. Lundqvist, Risto M. Nieminen

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67 Citations (Scopus)
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Abstract

Two different adsorption configurations of benzene on the Si(001)-(2 x 1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the recently developed van der Waals density functional (vdW-DF), which accounts for the effect of van der Waals forces. In contrast to the Perdew-Burke-Ernzerhof (PBE), revPBE, and other generalized-gradient approximation functionals, the vdW-DF finds that, for most coverages, the adsorption energy of the butterfly structure is greater than that of the tight-bridge structure.

Original languageEnglish
Article number121404
Number of pages4
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume77
Issue number12
DOIs
Publication statusPublished - 27 Mar 2008

Keywords

  • benzene/SI(100)
  • generalized gradient approximation
  • binding state conversion

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