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用密度泛函理论(DFT)的B3LYP/6-31G*方法,对(HAlNH)的低聚物(HAlNH)。(n=1~15)团簇的几何构型、电子结构、振动光谱和化学热力学性质进行了研究,得到了它们的基态结构.比较了(HAlNH)n团簇骨架和(AlN)n团簇的差异.结果表明,(HAlNH)n团簇骨架是由Al-N键形成的四元环和六元环构成的,每一个Al或N原子形成4个化学键,其中3个为Al-N键,1个为Al-H或N-H键.(HAlNH)n(n=1-15)团簇中Al-N键的数目与对应的(AlN)n团簇相等.(HAlNH)n(n=1—15)团簇结构的稳定性幻数序列为: n= 2,4, 6, 8, 10, 12, 14等偶数.
(HAlNH) oligomers (HAlNH) using the B3LYP / 6-31G * method of density functional theory (DFT). (N = 1 ~ 15) cluster geometry, electronic structure, vibrational spectra and chemical thermodynamic properties were studied, and their ground state structures were obtained. The differences between (HAlNH) n cluster frameworks and (AlN) n clusters were compared. The results show that the (HAlNH) n cluster framework consists of a four-membered ring and a six-membered ring formed by Al-N bonds. Each Al or N atom forms four chemical bonds, of which three are Al-N bonds and one Al-H or N-H bond. The number of Al-N bonds in (HAlNH) n (n = 1-15) clusters is equal to the corresponding (AlN) n clusters. (HAlNH) n (n = 1-15) The magic number sequence of the cluster structure is: n = 2, 4, 6, 8, 10, 12, 14 and other even numbers.