Geometry, electronic structure, and magnetism of small Nin (n = 2–6, 8, 13) clusters

Electronic structure, geometries, and magnetic moments of small Nin (n = 2–6, 8, 13) clusters have been studied using a linear combination of atomic orbital-molecular orbital approach within the density functional formalism. The clusters are found to exhibit an abundance of electronic states corresponding to different geometries and spin multiplicites close to their ground states. Ni4 has two isomers with different geometries. All the clusters have finite total spins but the moment per atom varies considerably with size. Ni4 and Ni5 are found to have abnormally large magnetic moments per atom and Ni5 is a magnetic magic number.