关于Al_nC和Al_nC~+(n=1—8)团簇结构和稳定性的研究

通过采用7种密度泛函理论DFT方法对AlnC进行计算,所得结果与实验数据比较,选择了B3lyp方法和6-311G(d)基组对AlnC及AlnC+(n=1—8)团簇进行结构优化和频率分析,得到了AlnC及AlnC+基态以及亚稳态结构.当n从小到大变化时,这些团簇的结构从平面向立体过渡,平面构型以三角形为主,立体构型主要是三棱柱笼状结构;在这些团簇中的高对称性结构中,中性团簇和阳离子只能有其一是稳定构型;在所研究的团簇中,Al2C和Al5C团簇较为稳定.

Study on structure and stability of AlnC and AlnC+ (n=1-8)

Comparing the results of AlC cluster, computed by 7 methods of density functional theory (DFT), with experimental data, we choose B3lyp/6-311G(d) to optimize the structures and analyse the frequencies of Al_nC and Al_nC⁺(n=1—8) clusters. All ground states and metastable states of Al_nC and Al_nC⁺ clusters are obtained. Our calculations reveal that there exists a transition from planar to spacial structures with the number of Al atoms increasing. Planar structures is mostly triangle and spacial structure is primarily triangular prism cage structure. Of the high symmetry clusters, only one of neutral and cation has a stable structure. Compared with various kinds of Al_nC and AlAl_nC⁺(n=1—8) clusters under study, Al₂C and Al₅C are stable.