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

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

Research output: Contribution to journalArticleScientificpeer-review

67 Citations (Scopus)
113 Downloads (Pure)

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
Article number121404
Pages (from-to)1-4
JournalPhysical Review B
Volume77
Issue number12
DOIs
Publication statusPublished - 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • Adsorption
  • benzene
  • van der Waals interaction

Fingerprint Dive into the research topics of 'Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory'. Together they form a unique fingerprint.

Cite this