The Electronic and Magnetic Properties of a Few Transition-Metal Clusters

Using density functional theory we present a systematic study of the electronic and magnetic properties of various nickel clusters and two small bimetallic clusters, Ni _n Co _m and Ni _n Fe _m (n + m ≤ 6). A detail study of binding energy, magnetic moment and stability function of pure nickel clusters of nuclearity (N) 40–60 have been performed. We observe that the magic numbers occur at N = 43, 46, 49, 53, 55, and 58, which correspond to the most stable clusters. We find that, with increase in substitution of Co and Fe atoms in Ni cluster, while Ni _n Co _m becomes more stable, the Ni _n Fe _m clusters become less stable. The significant enhancement of average magnetic moment and suppression of local magnetic moment of nickel atoms are found in both clusters with increase in Co and Fe concentration.