The geometric, electronic and magnetic properties of (n + m = 6) clusters: a density functional theory study

Abstract

96 structures of (n + m = 6) clusters were obtained through optimization calculation and frequency analysis from 699 initial structures, with density-functional theory (PW91) and all-electron numerical basis sets. The binding energies, the highest occupied molecular orbital and the lowest unoccupied molecular orbital energy gaps, and the total magnetic moments of all the stable isomers are determined. Some discussion of the relationship between the electronic properties and structures, and the properties of ground-state structures of Fe n O+ (n = 1–5) clusters are also presented.