Influence of van der Waals Forces on the Adsorption Structure of Benzene on Silicon
نویسندگان
چکیده
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 vdW-DF functional, which accounts for the effect of van der Waals forces. In contrast to the PBE, revPBE and other GGA functionals, the vdW-DF functional finds that, for most coverages, the adsorption energy of the butterfly structure is greater than that of the tight-bridge structure.
منابع مشابه
Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory
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...
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