THE ELECTRONIC STRUCTURE OF SMALL IRON CLUSTERS

Abstract

Valence-electron unrestricted Hartree-Fock calculations are reported for $Fe_{n}, n \leq 6$, and $Fe_{6}H$ using ab initio and empirical effective core potentials for iron. Exploratory studies are presented to determine the lowest energy configurations and geometries of the clusters. The studies are designed to provide many-body potentials for atomic hydrogen imbedded in an iron lattice. Such potentials could be used in lattice dynamics studies of the hydrogen embrittlement of iron.