Magnetic moment and photo-detachment spectroscopy of Ni5 clusters

Total energy calculations of a neutral and charged Ni5 cluster and its isomers corresponding to different spin multiplicities have been carried out using density functional theory and generalized gradient approximation. It is demonstrated that its magnetic moment can be determined by comparing theoretical results with photo-detachment spectroscopy experiment. We find Ni5 to have two nearly degenerate isomers with magnetic moments of 0.8 μB per atom and 1.2 μB per atom.