Molecular-Orbital Studies of Transition-and Noble-Metal Clusters by the Self-Consistent-Field-X Alpha-Scattered-Wave Method.

摘要

The electronic structures of small copper, nickel, palladium, and platinum clusters having simple-cubic and cubo-octahedral geometries have been calculated using the self-consistent-field-x scattered-wave approach to molecular-orbital (MO) theory. As the cluster size and coordination number are increased, the MO results show increasing similarity to the electronic structures of the corresponding crystalline metals, with the results for 13-atom cubo-octahedral clusters exhibiting all the main features of the bulk band structures, e.g., overlap of the 'd band' by the s,p band, a sharp peak in the density of states around the Fermi level in the cases of Ni, Pd, and Pt, increasing d band width through the series Cu, Ni, Pd, and Pt, and spin polarization of the levels in the case of Ni.