Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (02): 151-156.doi: 10.3866/PKU.WHXB19950211

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Electronic Structures and Related Chemical Properties of Clusters Co6(μ3-E)8(CO)6(E:-S,-Se)

Yin Yuan-Qi, Li Wen, Wang Han-Qing   

  1. Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,730000
  • Received:1993-10-11 Revised:1994-03-12 Published:1995-02-15
  • Contact: Li Wen

Abstract:

The electronic structures of clusters Co6(μ3-E)8(CO)6(E:-S,-Se) have been calculated by using the DV-SCC-Xα method. The calculated results show that there are two types of MO energy distribution. Below -13eV forⅠ, the distribution of MO energies are discrete and sparse, but above the value (-13eV), the energy levels of their MO are relatively very dense levels. The same is true of clusterⅡ (-14eV). Also the MO energies belonged to Co-Co bonding all lie in the highest energy group but those belonged to Co-E bonding are more sparse and low. Finally, the negative or positive charge of atoms in cluters also is significant. Co charged 0.39(Ⅰ) and 0.26(Ⅱ), face-bridging S 0.54, Se 0.73, terminal carbonyl C-1.01(Ⅰ) and -1.14(Ⅱ). These festures are related to their chemical properties under discussion.

Key words: Electronic structure, Quantum chemistry, Cobalt cluster