Model calculations for alkali halide clusters
- 1 November 1985
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (9), 4585-4590
- https://doi.org/10.1063/1.449029
Abstract
Model calculations of the total energy of alkali halide clusters using a rigid‐ion potential and a polarizable‐ion potential are presented. The calculations were carried out for four different materials for clusters having the composition (MX) n and M(MX)+ n , n=1–18. 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.Keywords
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