Journal
PHYSICAL REVIEW B
Volume 77, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.121404
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Two different adsorption configurations of benzene on the Si(001)-(2 x 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.
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