Friday, November 30, 2012

1211.6873 (Thomas Olsen et al.)

Potential energy curves of graphene on different metal surfaces from the
random phase approximation

Thomas Olsen, Kristian S. Thygesen
We apply the Random Phase Approximation (RPA) to calculate the potential energy curves for graphene adsorbed on the Cu(111), Ni(111), Co(0001), Pd(111), Pt(111), Ag(111), Au(111), and Al(111) metal surfaces. The results are compared with potential energy curves calculated with different semi-local density approximations and a non-local van der Waals functional. It is shown that only the RPA functional captures both the weak covalent interactions and dispersive forces which are equally important for these systems. The RPA energies are evaluated in a plane representation using the projector-augmented wave method and we document our implementation in the electronic structure code GPAW, by comparing results for molecules and solids with previous \textit{ab initio} RPA calculations.
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