THEORETICAL STUDY ON THE STRUCTURES AND PROPERTIES OF (Br2AlN3)n (n = 1—4) clusters, density functional theory (DFT), structural feature, IR spectra, thermodynamic properties CLUSTERS
Q.Y. Xia, D.X. Ma, D.J. Li, W.W. Zhao
Keywords: (Br2AlN3)n (n = 1—4) clusters, density functional theory (DFT), structural feature, IR spectra, thermodynamic properties clusters, density functional theory (DFT), structural feature, IR spectra, thermodynamic properties
Abstract
To look for the single-source precursors, the structures and properties of (Br2AlN3)n (n = 1—4) clusters, density functional theory (DFT), structural feature, IR spectra, thermodynamic properties clusters are studied at the B3LYP/6-311+G* level. The optimized (Br2AlN3)n (n = 2—4) clusters, density functional theory (DFT), structural feature, IR spectra, thermodynamic properties clusters all possess cyclic structures containing Al—Nα—Al linkages. The relationships between the geometrical parameters and the oligomerization degree n are discussed. The gas-phase structures of the trimers prefer to exist in the boat-twisting conformation. As for the tetramer, the most stable isomers have the S4 symmetry structure. The IR spectra are obtained and assigned by the vibrational analysis. The thermodynamic properties are linearly related with the oligomerization degree n as well as with the temperature. Meanwhile, the thermodynamic analysis of the gas-phase reaction suggests that the oligomerization be exothermic and favorable under high temperature.
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