Graphene on metals: a Van der Waals density functional study

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...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2009-12
Main Authors: Vanin, M, Mortensen, J J, Kelkkanen, A K, Garcia-Lastra, J M, Thygesen, K S, Jacobsen, K W
Format: Article
Language:English
Subjects:
Aluminum
Binding
Cobalt
Copper
Density functional theory
Gold
Graphene
Nickel
Palladium
Platinum
Silver
Substrates
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 \AA. 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.
ISSN:2331-8422
DOI:10.48550/arxiv.0912.3078