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

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

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Abstract

Two different adsorption configurations of benzene on the Si(001)-(2×1) 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
JournalPhysical Review B Condensed Matter
Volume77
Issue number12
Pages (from-to)121404
ISSN0163-1829
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright 2008 American Physical Society

Keywords

  • SYSTEMS
  • EXCHANGE
  • SURFACE
  • BENZENE/SI(100)
  • GENERALIZED GRADIENT APPROXIMATION
  • BINDING STATE CONVERSION

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