Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 60: Computational Materials Modelling IX - Interfaces and Boundaries

MM 60.7: Talk

Thursday, March 29, 2012, 18:45–19:00, TC 006

Dispersive and Covalent Interactions Between Graphene and Metal Surfaces from the random phase approximation — •Thomas Olsen — Technical University of Denmark

The potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) have been calculated using density functional theory and the Random Phase approximation (RPA) (PRL 107 156401). For these adsorption systems covalent and dispersive interactions are equally important and while commonly used approximations for exchange-correlation functionals give inadequate descriptions of either van der Waals or chemical bonds, RPA accounts accurately for both. It is found that the adsorption is a delicate competition between a weak chemisorption minimum close to the surface and a physisorption minimum further from the surface.