Calculated band structure of rare gases adsorbed on graphite

Abstract

The potential field for the adsorption of rare gases on graphite has been calculated by adopting the hypothesis of additivity and a central 6–12 potential law to describe pairwise interactions. The parameters characterizing the interaction law have been chosen by keeping into account the experimental adsorption data and the structure of graphite. The motion of the adsorbed species in the potential field so defined has been studied by solving the Schrödinger equation for different values of the wave vector characterizing the translational properties of the eigenstates. A plane wave variational treatment has been adopted using symmetry adapted combinations of plane waves as basis functions and exploiting the Fourier expansion of the potential as proposed by Steele. The resulting band structure gives useful information about the degree of mobility of the adsorbed gases.