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采用密度泛函理论B3LYP/6-311+G*方法,计算研究了(F2GaN3)n(n=1~4)簇合物的结构和性质.研究表明,簇合物(F2GaN3)n(n=2~4)的优化构型均拥有Ga—Nα—Ga连接的环状结构.讨论了几何参数随聚合度的变化关系.三聚体的船式构象较椅式构象的能量低16 kJ.mol-1,具有S4对称性的四聚体较Cs对称性的四聚体稳定.通过振动分析,获得它们的IR谱并进行归属.基于统计热力学原理,由计算IR谱获得热力学函数(C0p,m、S0m及H0m)均随聚合度n以及温度的增加而呈线性递增.较高温度下,多聚化在热力学上仍是有利的.
The structures and properties of (F2GaN3) n (n = 1 ~ 4) clusters have been studied by density functional theory B3LYP / 6-311 + G * 2 ~ 4) all have the ring structure of Ga-Nα-Ga linkage, and the relationship between the geometric parameters and the degree of polymerization is discussed. The trimer has a ship-like conformation with a lower energy of 16 kJ · mol -1, the tetramers with S4 symmetry are more stable than the tetramers with Cs symmetry.The IR spectra are obtained and assigned by vibration analysis.Based on the statistical thermodynamics, the thermodynamic functions (C0p, m , S0m and H0m) all increase linearly with the degree of polymerization n and the temperature, and at higher temperatures, the polymerization is still thermodynamically favorable.