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用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对(Li3N)n(n=1—5)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的振动特性、成键特性、电荷特性等进行了理论研究.结果表明,(Li3N)n(n=1—5)团簇中N原子的配位数以4,5较多见,Li—Li键长为0.210—0.259nm,Li原子在桥位时Li—N键长为0.185—0.204nm,Li原子在端位时Li—N键长为0.172—0.178nm;团簇中N原子的平均自然电荷为-2.01e,Li原子的平均自然电荷为+0.67e;Li3N,(Li3N)5团簇有相对较高的动力学稳定性.
The geometrical structures of various possible configurations of (Li3N) n (n = 1-5) clusters were optimized on the 6-31G * basis set by the density functional theory (DFT) B3LYP method. The most stable structure of each cluster was predicted, and the vibrational characteristics, bonding properties and charge characteristics of the most stable structure were studied theoretically.The results show that the N atom in (Li3N) n (n = 1-5) The number of coordination 4, 5 is more common, Li-Li bond length 0.210-0.259nm, Li atom at the bridge position Li-N bond length 0.185-0.204nm, Li atoms in the end position Li-N bond The average natural charge of N atom in the cluster is -2.01e, and the average natural charge of Li atom is + 0.67e. The Li3N, (Li3N) 5 clusters have relatively high dynamic stability.