Model calculations for alkali halide clusters

摘要

Model calculations of the total energy of alkali halide clusters using a rigidhyphen;ion potential and a polarizablehyphen;ion potential are presented. The calculations were carried out for four different materials for clusters having the composition (MX)nand M(MX)+n,thinsp;n=1ndash;18. It turns out that for a cluster of a given size the configuration of lowest energy is usually model and material dependent. Certain configurations of especially low total energy are discussed in detail.