Bonding characters of M‐Cd₄Te₄ and M‐Cd₃Te₃ (M = Cr, Cu, Ag, Al, Cd, and Zn) clusters

Abstract

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 ¼ 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.