C_nAl_2(n=1-10)团簇的结构特征与稳定性

Structure Characteristics and Stability of C_nAl_2 (n=1-10) Clusters

采用密度泛函理论(DFT)的B3LYP方法,在6-311G*水平上对CnAl2(n=1-10)团簇的几何构型和电子结构进行了结构优化和振动频率计算.结果表明,富铝的CAl2团簇基态结构为折线型面状结构,多碳和双聚体的CnAl2团簇基态结构均为Al原子端基配位的线状结构.通过对基态结构的能量分析,得到了n为偶数的CnAl2团簇比n为奇数稳定的结论.

The density functional theory （DFT） was used to investigate the geometries, electronic structures, and frequencies of CnAl2 （n=1-10） clusters. At B3LYP/6-311G^＊ level, the ground state of CAI~ was a planar structure while other CnAl2 clusters were linear structures with terminal aluminum atom. The energetic analysis showed that CnAl2 clusters with even n were more stable than those with odd n.