García Lastra, Juan Maria

Jacobsen, Karsten Wedel

Kelkkanen, Kari André

Mortensen, Jens Jørgen

Thygesen, Kristian Sommer

Vanin, Marco

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast 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 band structure as calculated with DFT and the many-body G0W0 method is basically unaffected by the substrate, in particular there is no opening of a band gap at the K point

Online Research Database In Technology

Graphene on metals: A van der Waals density functional study

http://orbit.dtu.dk/ws/files/4864706/Mortensen.pdf

Graphene on metals: A van der Waals density functional study

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Online Research Database In Technology