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Two different adsorption configurations of benzene on the Si(001)-(2x1)surface, the tight-bridge and butterfly structures, were studied using densityfunctional theory. Several exchange and correlation functionals were used,including the recently developed vdW-DF functional, which accounts for theeffect of van der Waals forces. In contrast to the PBE, revPBE and other GGAfunctionals, the vdW-DF functional finds that, for most coverages, theadsorption energy of the butterfly structure is greater than that of thetight-bridge structure.

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