Density Functional Theory Study on (Cl2GaN3)n(n=1–4) Clusters |
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Authors: | Qiying Xia Dengxue Ma Wenwei Zhao Heming Xiao |
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Institution: | 1. School of Chemistry and Resources Environment, Linyi University, Linyi, Shandong 276005, China;2. School of Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China |
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Abstract: | The molecular geometries, vibrational properties, and thermodynamic properties of the clusters (Cl2GaN3)n(n=1–4) have been predicted at the B3LYP/6‐311+G* level. The optimized clusters (Cl2GaN3)n (n=2–4) all possess cyclic structures containing Ga? Nα? Ga linkages. The relationships between geometrical parameters and oligomerization degree n are discussed. The gas‐phase structures of the trimers prefer to exist in boat‐twisting conformation. As for the tetramer, the S4 symmetry structure is the most stable. The infrared spectra are obtained and assigned by vibrational analysis. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, thermodynamic analysis of the gas‐phase reaction suggests that the oligomerization is exothermic and favorable under high temperature. |
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Keywords: | (Cl2GaN3)n(n=1– 4) clusters azide density functional theory (DFT) structural feature IR spectra thermodynamics |
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