Point defects in the adsorption of rare gas atoms on a xenon crystal

Abstract

The adsorption of rare gas atoms at vacancy or chemical impurity sites in the (100) face of a Xe crystal has been studied. The total energy of the system has been minimized by confining the quantum treatment to the motion of the adsorbed atom and by considering local relaxation of the crystal atoms. It is shown that the local relaxation induced by the adsorbed atom is almost negligible. It is found that introducing a Kr impurity atom produces only a slight increase in the energy of the adsorbed atom. Differences are much greater at the surface vacancy, essentially due to the change in the “coordination number” for the adsorbed atom.