Ab initio study of structural, electronic and magnetic properties of iron clusters Fe$_{n}$ (n=2-13)

Abstract

Structures, binding energies, and magnetic moments of Fe$_{n}$ (n = 2--13) clusters have been obtained by pseudopotential density functional theory. A Troullier-Martin scheme was used to generate the iron's pseudopotential and we have successfully reproduced results (lattice constant and magnetic moment) for the bulk BCC iron. The results indicate that the magnetic moment per atom varies slowly around a mean value 3.0 $\mu _{B}$/atom. With increasing atom number the mean binding energy monotonically decreases.