An Ab-Initio Study of the Interaction of Atomic Hydrogen with Lithium Clusters

Abstract

As is well known, the interaction of the atoms or molecules of the different gases with the various metallic surfaces is important in the investigation of chemisorption and catalytic processes. In recent years, there has been significant scientific work on the interaction of gases such as hydrogen, oxygen and nitrogen, and some of the rare gases, with transition and other metals, including tungsten, copper, silver and platinum, and this work has contributed to the understanding of the energetics of chemisorption (Gasser, 1985; Tompkins, 1978). From a computational point of view, for obvious reasons, lithium is particularly convenient to work with, allowing the use of sophisticated techniques such as the Unrestricted Hartree-Fock Method with correlation included at various levels of approximation. This paper builds on the previous work of the authors (Ray, 1986; references therein) and other researchers (Beckmann and Koutecky, 1982; Pacchioni et al. 1984), and extends it to an ab-initio study of the interactions of atomic hydrogen with lithium clusters.