Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory
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© 2008 American Physical Society (APS). This is the accepted version of the following article: Johnston, Karen & Kleis, Jesper & Lundqvist, Bengt I. & Nieminen, Risto M. 2008. Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. Physical Review B. Volume 77, Issue 12. 121404/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.77.121404, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.77.121404.
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Date
2008
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en
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121404/1-4
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Physical Review B, Volume 77, Issue 12
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.Description
Keywords
adsorption, benzene, van der Waals interaction
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Citation
Johnston, Karen & Kleis, Jesper & Lundqvist, Bengt I. & Nieminen, Risto M. 2008. Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. Physical Review B. Volume 77, Issue 12. 121404/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.77.121404.