Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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Physical Review B, Volume 77, issue 12, pp. 1-4
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 van der Waals density functional (vdW-DF), which accounts for the effect of van der Waals forces. In contrast to the Perdew-Burke-Ernzerhof (PBE), revPBE, and other generalized-gradient approximation functionals, the vdW-DF finds that, for most coverages, the adsorption energy of the butterfly structure is greater than that of the tight-bridge structure.Description
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Jonston, K, Kleis, J, Lundqvist, B I & Nieminen, R M 2008, 'Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory', Physical Review B, vol. 77, no. 12, 121404, pp. 1-4. https://doi.org/10.1103/PhysRevB.77.121404