Electronic structure and magnetism of Fe 9 and Fe 15 clusters

Abstract

Electronic structure and magnetism of Fe 9 and Fe 15 clusters with BCC symmetry have been studied using the Gaussian orbital basis and the local spin density approximation. All clusters are found to have many metastable states which can be classified as low-spin(LS) and high-spin(HS) states. Fe 9 cluster has a large magnetic moment in agreement with the experiment with a slightly contracted lattice constant compared to the bulk. The properties of the Fe 15 cluster is more complicated, the HS states having lower energies than the LS states in general.