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为寻求单一源前驱体,采用密度泛函理论DFT-B3LYP方法系统研究新的第IIIA主族叠氮簇合物的结构与性质关系.结果表明,簇合物(I2InN3)n(n=2～4)的优化构型均为由不同子体系的叠氮基α-N和In原子相连形成的环状结构,叠氮基以直线型存在.研究了几何参数随聚合度的变化趋势,并对计算获得的IR谱进行归属.能量和聚合焓均揭示簇合物的稳定性次序为3A>3B和4B>4C>4A>4D.簇合物(I2InN3)n(n=1～4)的热力学函数随温度升高和聚合度n增大而増加.热力学分析表明聚合反应在温度高达500K均可自发进行.
In order to find single source precursors, the structure and properties of the new Group IIIA main groups of azide clusters have been systematically studied by using DFT-B3LYP method. The results show that the cluster complexes (I2InN3) n (n = 2 ~ 4) are the ring structures formed by the connection of azido α-N and In atoms in different sub-systems, and the azide group exists in a straight line. The trend of geometric parameters with the polymerization degree is studied, The calculated IR spectra were assigned and the order of the energies and the enthalpies of polymerization were the thermodynamics of the order of 3A> 3B and 4B> 4C> 4A> 4D clusters (I2InN3) n (n = 1 ~ 4) The function increases as the temperature increases and the degree of polymerization, n, increases. Thermodynamic analysis shows that the polymerization proceeds spontaneously at temperatures up to 500K.