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arXiv · 0912.3078

Graphene on metals: a Van der Waals density functional study

M. Vanin·J. J. Mortensen·A. K. Kelkkanen·J. M. Garcia-Lastra·K. S. Thygesen·K. W. Jacobsen
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Abstract

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) which predicts relatively strong binding for Ni,Co and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40-3.72 Å. At these distances the graphene bandstructure as calculated with DFT and the many-body G$_0$W$_0$ method is basically unaffected by the substrate, in particular there is no opening of a band gap at the $K$-point.

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M. Vanin, J. J. Mortensen, A. K. Kelkkanen, J. M. Garcia-Lastra, K. S. Thygesen, K. W. Jacobsen. 2009-12-16. Graphene on metals: a Van der Waals density functional study. https://doi.org/10.1103/physrevb.81.081408

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