Derivation of pair potentials from first principles and simulation of NaF clusters

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Pair potentials of Buckingham from are derived for NaF, based on Hartree-Fock calculations with correlation correction. These potentials are compared with empirical shell-model potentials derived from (bulk) crystalline NaF physical properties. Both derived and empirical potentials are used to study two classes of small clusters: cubic clusters consisting of nxnxn arrays (n = 2,4,6,8,10), and clusters of arbitrary geometry consisting of m (Na+-F-) neutral pairs (m=1,2,...15). Equilibrium configurations and energies in all cases are determined by a Monte Carlo method. For cubic (nxnxn) clusters, the approach to bulk nearest-neighbor spacing is clearly illustrated. For clusters consisting of m pairs, cubic arrays predominate, except for m=3 and m=9, where the derived potentials predict a hexagonal configuration. © 1992.

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Solid State Communications