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

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

2008-03-19

arxiv.org/abs/0803.2818v2

Phys. Rev. B 77 121404(R) (2008); Phys. Rev. B 77(24) Erratum (2008)

Physics

Computational Physics

4 pages, 1 figure, to be published in Physical Review B, 77 (2008): revPBE and PBE data in Tables I, II and III has been corre

Scientific paper

10.1103/PhysRevB.77.121404

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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