GEOMETRY, ELECTRONIC-STRUCTURE, AND MAGNETISM OF SMALL NI-N (N=2-6, 8, 13) CLUSTERS

Electronic structure, geometries, and magnetic moments of small Ni-n (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 multiplicities close to their ground states. Ni-4 has two isomers with different geometries. All the clusters have finite total spins but the moment per atom varies considerably with size. Ni-4 and Ni-5 are found to have abnormally large magnetic moments per atom and Ni-5 is a magnetic magic number.