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arXiv · 0803.2818

Influence of van der Waals forces on the adsorption structure of benzene on silicon

Karen Johnston·Jesper Kleis·Bengt I. Lundqvist·Risto M. Nieminen
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Abstract

Two different adsorption configurations of benzene on the Si(001)-(2x1) 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.

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Karen Johnston, Jesper Kleis, Bengt I. Lundqvist, Risto M. Nieminen. 2008-05-14. Influence of van der Waals forces on the adsorption structure of benzene on silicon. https://doi.org/10.1103/physrevb.77.121404

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