Publications in Scientific Journals:
F. Mittendorfer, A. Garhofer, J. Redinger, J. Klimes, J. Harl, G. Kresse:
"Graphene on Ni(111): Strong interaction and weak adsorption";
Physical Review B,
The adsorption of graphene on Ni(111) has been investigated on the basis of the adiabatic-connection
fluctuation-dissipation theorem in the random phase approximation (RPA). Although we find a significant
hybridization between the graphene π orbitals and Ni dz2 states at a binding distance of 2.17 A° , the adsorption
energy is still in the range of a typical physisorption (67 meV per carbon). An important contribution to the
energy is related to a decrease in the exchange energy resulting from the adsorption-induced lower symmetry in
the graphene layer. The energetics can be well reproduced using the computationally significantly cheaper van
der Waals density functional theory with an appropriately chosen exchange-correlation functional.
Created from the Publication Database of the Vienna University of Technology.