含能材料2009，Vol.17Issue(3)：260-264,5.DOI:10.3969/j.issn.1006-9941.2009.03.003
叠氮二乙基铝和镓多聚体结构和性质的密度泛函理论研究
Structure properties of Diethylmetallic Azides Clusters of Aluminum and Gallium by DFT
摘要
Abstract
(Et2MN3)n(n=1 to 3, M=Al, Ga) clusters were studied by DFT/B3LYP method with SDD basis set. The dimer(Et2MN3)2 and trimer(Et2MN3)3(M=Al, Ga) are found to exhibit four membered M2N2 and six membered M3N3 ring structure, respectively.Compared with the monomer, the order of the bond length changes for the dimer(Et2MN3)2 and trimer(Et2MN3)3(M=Al, Ga) is as follows: Nα-M>Nα-Nβ>Nβ-Nγ≈M-C. Binding energies of the dimer (Et2AlN3)2 and trimer(Et2AlN3)3 clusters are 35.44 and 45.61 kJ·mol-1 lower than that of (Et2GaN3)2 and(Et2GaN3)3 clusters, respectively. Thermodynamic properties show that the dimer is the main composition of the(Et2MN3)n(n=1 to 3, M=Al, Ga) clusters at 298.2 K. The dimerization and trimerization are very favorable thermodynamically below 500 K.关键词
物理化学/(Et2MN3)n(n=1-3,M=Al, Ga)/密度泛函理论(DFT)/结合能/热力学性质Key words
physical chemistry/(Et2MN3)n(n=1 to 3, M=Al, Ga)/density functional theory (DFT)/binding energy/thermodynamic property分类
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夏其英,马登学,杨吉民..叠氮二乙基铝和镓多聚体结构和性质的密度泛函理论研究[J].含能材料,2009,17(3):260-264,5.基金项目
Project Supported: China Postdoctoral Science Foundation (No. 20070410335), Jiangsu Postdoctoral Research Funds(No. 0701024C) and the Foundation from Linyi Normal University （No. 20070410335）
