Chemical Bonding in Mn Clusters, Mn_N and Mn^+_N (N= 2-7)

概要

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Electronic states of the neutral and cationic Mn_N clusters for N= 2-7 are calculated by the spin-polarized density functional method. For neutral clusters, the equilibrium interatomic distances are 20% or more larger than that of the bulk crystal, and the characteristics of the electronic structure remain the same as those of an isolated atom. Atoms consisting of the neutral clusters are bonded non-metallically. For smaller cationic Mn^+_N clusters (N=2-4), similar situations exist although the 3d-4s mixing increases. For larger cationic Mn^+_N clusters (N=5-7), the equilibrium interatomic distances are less than 90% of the value of the bulk crystal. The 3d levels broaden in energy and constitute band-like structure, and the 4s metallic bonding occurs. This change from non-metallic to metallic bonding in the cationic clusters seems to correspond to the magic number 5 which is observed in the cationic clusters.
社団法人日本物理学会の論文
1995-04-15