Interaction of He atoms with (111) and (100) surfaces of Cu and Ni

Abstract

We have re-examined the problem of He atom-metal surface interaction so as to take into account the inhomogeneous electronic structure of the surface and the peculiar role which the d-electrons may play in the case of noble and transition metal substrates. As typical examples of surfaces of these groups of metals we have chosen the flat (111) and (100) planes of Cu and Ni. The repulsive short-range part of the total interaction potential was calculated by ab initio SCF method at the Hartree-Fock level by studying He interaction with metal clusters which model the surface under consideration. The attractive part was obtained by using our earlier published results for the long-wavelength limit of the surface response functions of some noble and transition metals and the corresponding face specific van der Waals constants. The results of all electron calculations for the parameter-free potentials (which turned out very similar for equivalent surfaces of the two metals) and pertaining corrugation amplitudes are compared with the findings of previous authors for Cu(111), Cu(110) and Ni(110) surfaces.