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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 and Kleis, Jesper and Lundqvist, Bengt I. and 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: Condensed Matter and Materials Physics, 77 (12). ISSN 1098-0121

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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.