ADSORPTION AND DIFFUSION ON 3 STRUCTURES OF (100) SURFACE OF A FACE CENTERED CUBIC CRYSTAL

The energy of adsorption of argon atoms on the argon (100) surface is calculated for three possible structures of that surface, the normal bulk-like structure and two transformed structures which have been shown to be thermodynamically stable below the melting temperature of argon. The adsorption energies are lower by 20% on the transformed structures than on the normal structure. The adsorption site symmetry varies with structure as do the separations of the adsorption energy maxima. Ad-atom diffusion barriers are calculated on all three structures. The energy barriers on the transformed structures are lower than on the normal structure by as much as 70% and the barriers on the transformed structures depend on the direction of diffusion. © 1968.