Graphene on metals: A van der Waals density functional study

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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 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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume81
Issue number8
Pages (from-to)081408
ISSN0163-1829
DOIs
Publication statusPublished - 2010

Bibliographical note

Copyright (2010) American Physical Society

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