Acta Chimica Sinica ›› 1991, Vol. 49 ›› Issue (2): 105-112.     Next Articles

Original Articles

二十面体对称性(I~h)分子的从头计算研究II. 铜原子簇Cu~13的电子结构

张明瑜;于微舟;李晓天;江元生   

  1. 吉林大学理论化学研究所
  • 发布日期:1991-02-15

Ab initio studies on icosahedral molecules II. The electronic structure of Cu~13

ZHANG MINGYU;YU WEIZHOU;LI XIAOTIAN;JIANG YUANSHENG   

  • Published:1991-02-15

Ab initio calcns. were made for Cu clusters Cun with n = 2, 4, 6, 8 and 13. The basic sets as well as bonding parameters, total energies and binding energies were given. The configurations of S, P, and d orbitals of Cu13 clusters are given, and showed that Cu13 does not have the metallic band characteristics.

Key words: COPPER, ELECTRONIC STRUCTURE, AB INITIO CALCULATION, ATOM, ICOSAHEDRON, GROUND STATE, DISPOSITION, BINDING ENERGY, REDUCTION THEORY, BOND LENGTH

CLC Number: