Bonding characters of M‐Cd4Te4 and M‐Cd3Te3 (M = Cr, Cu, Ag, Al, Cd, and Zn) clusters
Bonding characters of M‐Cd4Te4 and M‐Cd3Te3 (M = Cr, Cu, Ag, Al, Cd, and Zn) clusters
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DOI：
10.1002/qua.22573
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发表时间：
2011-10
影响因子：
2.2
通讯作者：
Shuhong Xu;Chunlei Wang;Yiping Cui
中科院分区：
文献类型：
--
作者：
Shuhong Xu;Chunlei Wang;Yiping Cui
在DFT/B3LYP/LANL2DZ理论水平上，研究了M-Cd_4Te_4和M-Cd_3Te_3(M=铬、铜、银、铝、镉和锌)分子的构象、成键特征和分子轨道。首先，通过构象和成键特征的分析，得出不同的掺杂原子对掺杂结构的影响是不同的。在掺杂分子中，Al原子可以与Cd原子成键。此外，对于M-Cd_4Te_4和M-Cd_3Te_3结构，相同的掺杂原子具有不同的性质和构象。其次，用分子轨道来讨论成键的性质。我们认为，掺杂原子影响了轨道性质，使跃迁发生了变化。此外，相同掺杂原子的不同构象会导致不同的跃迁。2010Wiley期刊公司Int J Quantum Chem，2011
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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011