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

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.

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 corrected, PW91 data has been added to Tables II and III

References in corpus (4)

• Potassium intercalation in graphite: A van der Waals density-functional study
• Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
• Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
• Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces

Cited by in corpus (1)

• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)