Graphene on metals: A van der Waals density functional study
2010; American Physical Society; Volume: 81; Issue: 8 Linguagem: Inglês
10.1103/physrevb.81.081408
ISSN1550-235X
AutoresMarco Vanin, Jens Jørgen Mortensen, André K. Kelkkanen, J. M. García‐Lastra, Kristian S. Thygesen, Karsten W. Jacobsen,
Tópico(s)Chemical and Physical Properties of Materials
ResumoWe 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 $3.40--3.72\text{ }\text{\AA{}}$. At these distances the graphene band structure 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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