Theoretical Study on the Structures and Properties of Group ⅢA Metallic Azide Clusters

Abstract

Abstract: The DFT/B3LYP method with SDD basis set was used to study the structures and properties of the group ⅢA metallic azide clusters(Me₂MN₃)_n(n=1₃; M=Ga, Al). (Me₂MN₃)_2,3 clusters all possess cyclic-like structures formed by Ga or Al atoms bridged by the α-nitrogen of the azide groups. (Me₂MN₃)₂ was found to exhibit the planar M₂N₂ ring structure.(Me₂MN₃)₃ involving a six-membered M₃N₃ ring was found to exhibit boat-twisting and chair-like structures with very similar binding energies. Compared to the monomer, the structural changes for the clusters are large. Thermodynamic properties of the monomer and its clusters at different temperatures were discussed, which reveals that the dimethylmetallic azide clusters of aluminium and gallium consist of the dimer.

Key words: Me₂MN₃)_n(n=13, M=Ga, Al), DFT, Thermodynamic property

CLC Number:

O641.121

TrendMD:

XIA Qi-Ying, XIAO He-Ming, JU Xue-Hai, GONG Xue-Dong . Theoretical Study on the Structures and Properties of Group ⅢA Metallic Azide Clusters[J]. Chem. J. Chinese Universities, 2005, 26(5): 922.

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