Influence of van der Waals forces on the adsorption structure of benzene on silicon
arXiv:0803.2818 · doi:10.1103/PhysRevB.77.121404
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.
arXiv comment4 pages, 1 figure, to be published in Physical Review B, 77 (2008): revPBE and PBE data in Tables I, II and III has been corrected, PW91 data has been added to Tables II and III
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