Graphene on metals: A van der Waals density functional study

✍ Scribed by Vanin, M.; Mortensen, J. J.; Kelkkanen, A. K.; Garcia-Lastra, J. M.; Thygesen, K. S.; Jacobsen, K. W.

• Book ID: 119997518
• Publisher: The American Physical Society
• Year: 2010
• Tongue: English
• Weight: 450 KB
• Volume: 81
• Category: Article
• ISSN: 1098-0121
• DOI: 10.1103/PhysRevB.81.081408

✦ Synopsis

We use density functional theory ͑DFT͒ with a recently developed van der Waals density functional ͑vdW-DF͒ to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al͑111͒ surfaces. In contrast to the local-density approximation ͑LDA͒ 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 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.