Bonding Characters of M-Cd4Te4 and M-Cd3Te3 (M = Cr, Cu, Ag, Al, Cd, and Zn) Clusters

作者：Xu Shuhong; Wang Chunlei; Cui Yiping^*

来源：International Journal of Quantum Chemistry, 2011, 111(12): 3167-3173.

DOI：10.1002/qua.22573

• doping
• theoretical calculation
• DFT

At DFT/B3LYP/LANL2DZ theoretical level, conformations, bonding characters and Molecular Orbital (MO) of M-Cd4Te4 and M-Cd3Te3 (M = Cr, Cu, Ag, Al, Cd, and Zn) molecules are investigated. First, through analysis of conformations and bonding characters, we conclude that different doping atoms have different influence on doping structures. Al atom can form bonding with Cd atoms in doping molecules. Besides, as for M-Cd4Te4 and M-Cd3Te3 structures, there are different characters and conformations as to the same doping atoms. Second, MO is used to discuss characters of bonding. We believe that doping atoms influence the orbital characters and make the transition change. Moreover, different conformations for the same doping atoms induce different transitions.

• 出版日期2011-10
• 单位东南大学