Local spin-density electronic structures and magnetic properties of small iron clusters

Abstract

The atomic structures and physical properties of small iron clusters have been calculated using density functional theory with the local spin-density approximation. We have found that the small iron clusters tend to form compact structures. The magnetic moments are found to be larger than the bulk value, which is in good agreement with experimental data. The results on the electronic properties and ionization potentials for small clusters in the ground state are also discussed.