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Bonding characters of M‐Cd 4 Te 4 and M‐Cd 3 Te 3 (M = Cr, Cu, Ag, Al, Cd, and Zn) clusters
Author(s) -
Xu Shuhong,
Wang Chunlei,
Cui Yiping
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22573
Subject(s) - doping , atom (system on chip) , crystallography , molecule , chemistry , molecular orbital , atoms in molecules , materials science , organic chemistry , computer science , embedded system , optoelectronics
At DFT/B3LYP/LANL2DZ theoretical level, conformations, bonding characters and Molecular Orbital (MO) of M‐Cd 4 Te 4 and M‐Cd 3 Te 3 (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‐Cd 4 Te 4 and M‐Cd 3 Te 3 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