Paramagnetism of high nuclearity metal cluster compounds as derived from local density functional calculations

Abstract

The electronic structure of high nuclearity carbonylated Ni clusters [Ni32C6(CO)32]n− and [Ni44(CO)48]n− (n=0–6) has been investigated by means of all-electron calculations within the local density functional approach. The transition from the molecular to the metallic state was studied by determining the magnetic properties of bare and carbonylated clusters. The appearance of the metallic magnetic behavior is connected with the presence of metal atoms with bulklike coordination. The effect of interstitial impurity atoms in quenching the magnetic moment is also discussed.