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

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Johnston, Karen
dc.contributor.author Kleis, Jesper
dc.contributor.author Lundqvist, Bengt I.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-07-28T09:02:12Z
dc.date.available 2015-07-28T09:02:12Z
dc.date.issued 2008
dc.identifier.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. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17280
dc.description.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. en
dc.format.extent 121404/1-4
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 77, Issue 12
dc.rights © 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. en
dc.subject.other Physics en
dc.title Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword adsorption en
dc.subject.keyword benzene en
dc.subject.keyword van der Waals interaction en
dc.identifier.urn URN:NBN:fi:aalto-201507283908
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.77.121404
dc.type.version Final published version en


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