Geometric and Electronic Structures of V and Cr Clusters

抄録

Geometric and electronic structures of both neutral and anionic clusters, (V_n and Cr_n, n = 2∼8) have been studied using a density-functional method. The most stable structures of these clusters up to octamers were newly determined or reexamined. The calculated electron affinity (EA) of V₃∼V₇ clusters was in good agreement with their experimental values. The average spin magnetic moment for the Cr cluster showed odd-even alternation behavior, which is consistent with antiferromagnetic character of the bulk.