The structures and magnetic properties of small clusters

Abstract

The geometric structures and magnetic properties of small clusters have been studied by using a linear combination of atomic orbitals approach with the density functional formalism, and the Kohn - Sham equation is solved self-consistently by the discrete variational method. It is found that it is favourable for the B atom to locate at the surface, not at the centre of the cluster, and that the tetrahedron for and the triangular prism for clusters are not the most stable structures. When one atom in an cluster is replaced by a B atom, forming an cluster, the binding energy increases, while the moment of the Fe atom decreases. It is indicated that the environment and doping play important roles as regards the stability and magnetic properties of clusters.