Sin-1N和Sin-2N2(n=3～8)离子团簇结构及其光电子能谱的研究

利用密度泛函理论中的B3LYP方法,在6-311G(d)基组上对Sin-1N和Sin-2N2(n=3~8)阴阳离子团簇的几何结构和光电子能谱进行了系统研究。结果得到了各团簇的最稳定结构,Sin-2N2离子团簇对称性比Sin-1N离子团簇对称性好;Sin-1N(n=3~8)离子团簇的几何结构在总原子数n≤4时为平面结构,n>4时为立体结构;Sin-2N2(n=3~8)离子团簇的几何结构在总原子数n≤6时为平面结构,n>6时为立体结构;对于Sin-1N 团簇,总原子数是偶数的团簇比总原子数为奇数的团簇稳定;对于Sin-1N-及Sin-2N2阴阳离子团簇,总原子数是奇数的团簇比总原子数为偶数的团簇稳定。

Study on Structure and Photoelectron Spectroscopy about Sin-1N and Sin-2N2(n = 3～8) Ion Clusters

The method of B3LYP/ 6-311G (d) in density functional theory (DFT) was used to optimize the geometric configuration and study the photoelectron energy spectroscopy of Sin-1N and Sin-2N2 (n=3～8) ion clusters, and the results were found as follows: first, the ground-state structures of the clusters were obtained, and the symmetry of Sin-2N2 (n=3～8) ion clusters was better than Sin-1N (n=3～8). Second, there was a transition from planar to spacial structures at n=4 and n=6. For Sin-1N (n=3～8), the structure was planar when n≤4, and the other was spacial structure. For Sin-2N (n=3～8), the structure was planar with n=6, and the other was spacial structure. Finally, the structure with even n was more stable than those with odd n in Sin-1N+ (n=3～8) clusters; the structure with odd n was more stable than those with even n in Sin-1N-, Sin-2N-2 and Sin-2N+2 (n=3～8) clusters.