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含能材料  2009 

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(英)

DOI: 10.3969/j.issn.1006-9941.2009.03.003

Keywords: 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

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Abstract:

采用DFT-B3LYP/SDD方法系统研究了(Et2MN3)n(n=1-3,M=Al,Ga)体系。二聚体(Et2MN3)2和三聚体(Et2MN3)3(M=Al,Ga)分别拥有四元环M2N2和六元环M3N3结构。与单体相比,二聚体(Et2MN3)2和三聚体(Et2MN3)3(M=Al,Ga)的键长变化次序均为Nα—M>Nα—Nβ>Nβ—Nγ≈M—C。二聚体(Et2AlN3)2的结合能比(Et2GaN3)2低35.44kJ·mol-1,而三聚体(Et2AlN3)3的结合能比(Et2GaN3)3低45.61kJ·mol-1。热力学性质表明叠氮二乙基铝和镓体系在298.2K温度下均以二聚体为主。在低于500K的温度下,二聚化和三聚化反应在热力学上是有利的。

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