Structure and magnetism of anion iron oxide clusters, FenOm-(n=3,4)

We have studied structural and magnetic properties in the anion iron oxide clusters, Fe3Om-(m=1–5) and Fe4Om-(m=1–6), by means of the first-principles molecular dynamics based on the density functional theory. The vertical detachment energy was estimated at the ground state geometry of anion clusters. The comparison with the experimental data indicates fairly good agreement of tendency in the number of oxygen atoms. The non-collinear magnetic cluster was stabilized at Fe3O5- as well as the corresponding neutral one.

Graphical abstractWe have studied structural and magnetic properties in the anion iron oxide clusters, Fe3Om-(m=1–5) and Fe4Om-(m=1–6), by means of the first-principles molecular dynamics based on the density functional theory.The vertical detachment energy was estimated at the ground state geometry of anion clusters. The non-collinear magnetic cluster was stabilized at Fe3O5-.Figure optionsDownload full-size imageDownload as PowerPoint slide