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Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. Phys

By Karen Johnston, Jesper Kleis, Bengt I. Lundqvist and Risto M. Nieminen

Abstract

Two different adsorption configurations of benzene on the Si(001)-(2×1) 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. PACS numbers: In the quest for reduced-sized transistor chips the combination of organic molecules with silicon-based technology is of increasing importance. The ability to manipulate organic molecules on surfaces is developing rapidly and an understanding of the structural and transport properties of adsorbed molecules is essential [1, 2, 3, 4, 5]. Silicon is not only important for technology but also demonstrates the versatility of the covalent bond. Covalenc

Year: 2013
OAI identifier: oai:CiteSeerX.psu:10.1.1.313.4918
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