Structure and Magnetism of Anion Iron Oxide Clusters

Abstract

We have studied structural and magnetic properties in the anion iron oxide clusters, (m=1−6) and (m=1−5), by means of first-principles molecular dynamics based on the density functional theory. The additional electron on the ground state neutral cluster was found to affect the geometry and magnetism of clusters. The vertical detachment energy (VDE) was estimated at the ground state geometry of anion clusters. A comparison with the experimental data indicates good agreement of tendency in the number of oxygen atoms.