Structure and magnetism of iron-sulfur clusters

The electronic structures of FemSn (m, n less than or equal to B) clusters are studied by the first-principles spin-polarized calculations within the local density functional formalism. The bondlengths of all clusters are optimized by minimizing the binding energies and the optimized structures are compared with the experimental investigations and those of iron-sulfur clusters in proteins. The relation of the structures of FeS clusters with those of the pure iron and pure sulfur clusters are discussed. The magnetic moments and electronic structures of the clusters are also presented.