Electronic structure, binding energies, and interaction potentials of transition metal clusters

Abstract

The linear combination of atomic orbitals discrete variational method is used to investigate the electronic structure and interatomic interactions of small transition metal particles in the local density theory. Binding energy curves to two-, three-, and four-atom clusters of Fe, Ni, and Pt are calculated at different geometries, and some Fe–Ni clusters are also studied. We thus determined effective pairwise potentials, and three- and four-body effects in an energy expansion by fitting to the binding-energy vs distance data. Use of these data in generating effective potentials for molecular dynamics simulations is discussed. Relativistic effects are estimated for the Pt systems.