Structural, electronic, and magnetic properties of FenOm+ (n + m = 5) clusters

Abstract

By the aid of density-functional theory and all-electron numerical basis set, we have found 40 stable isomers of ${\text{Fe}}_n{\text{O}}_m^{+}$ (n + m = 5) clusters through optimization calculations and frequency analysis from 161 initial structures. The binding energies, the energy gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital and the magnetic moments of all the stable isomers are reported. The relationships between the molecular properties and structures are examined.