The interaction of rare gas atoms with graphite surfaces. I. Single adatom energies

Abstract

The Gordon−Kim local density method is applied to the calculation of the interaction energy of helium, neon, argon, and krypton with the basal plane of graphite. In all cases, the binding site is found to be above the center of a hexagon, but the barrier to migration to other sites is less than 50 cal/mole. Comparisons are made with other studies on these systems, and the role of non−two−body additive effects is discussed.