GEOMETRICAL AND ELECTRONIC STRUCTURE OF Cu_4 CLUSTER

摘要

Electronic structure of Cu_4 clusters with different geometrical configurations has been investigated by using SCF-Xα-SW method. The results are presented for the Xα total energy, density of states(DOS), local charge transfer, and hybrid bonding tendency(HBT) between the first-nearest ueighboring(FNN) atoms for the model clusters. From the analysis of these results, the most possible geometrical configuration(MPGC) for Cu_4 clusters is determined. The ionization potential(IP) and electron affinity(EA) have been calculated for the MPGC of Cu_4 cluster, which are compared with related experiments.