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

Research output: Contribution to journalArticle

67 Citations (Scopus)

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.

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

Fingerprint

bridges (structures)
Van der Waals forces
Silicon
Benzene
functionals
Density functional theory
benzene
density functional theory
Adsorption
adsorption
silicon
gradients
configurations
approximation
energy

Keywords

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

Cite this

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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.",
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Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. / Johnston, Karen; Kleis, Jesper; Lundqvist, Bengt I.; Nieminen, Risto M.

In: Physical Review B: Condensed Matter and Materials Physics, Vol. 77, No. 12, 121404, 27.03.2008.

Research output: Contribution to journalArticle

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AU - Johnston, Karen

AU - Kleis, Jesper

AU - Lundqvist, Bengt I.

AU - Nieminen, Risto M.

PY - 2008/3/27

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KW - binding state conversion

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