Si_(n-1)N和Si_(n-2)N_2(n=3～8)离子团簇结构及其光电子能谱的研究  

Study on Structure and Photoelectron Spectroscopy about Si_(n-1)N and Si_(n-2)N_2(n=3～8) Ion Clusters

作　　者：李恩玲[1] 马德明[1] 马红[1] 王雪文[2] 王雪[1] 苑永霞[1] 

机构地区：[1]西安理工大学理学院,西安710048 [2]西北大学电子信息科学与工程学院,西安710069

出　　处：《光学学报》2007年第11期1920-1928,共9页Acta Optica Sinica

基　　金：陕西省科技攻关计划项目(2005k06-G25)资助课题

摘　　要：利用密度泛函理论中的B3LYP方法，在6-311G（d）基组上对Sin-1 N和Sin-2 N2（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-2 N2离子团簇对称性比Sin-1 N离子团簇对称性好；Sin-1 N（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-2 N2（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-1 N^＋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-2 N^-及Sin-2 N2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。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-1 N and Sin-2 N2 （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-2 N2 （n = 3-8） ion clusters was better than Sin-1 N （n = 3-8）. Second, there was a transition from planar to spacial structures at n=4 and n=6. For Sin-1 N （n=3-8）, the structure was planar when n≤4, and the other was spacial structure. For Sin- 2 N （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-1 N^＋ （n =3-8） clusters; the structure with odd n was more stable than those with even n in Sin -1N^-, Sin-2 N2^- and Sin-2 N2^＋ （n=3-8） clusters.

关 键 词：离子团簇 密度泛函理论 结构与稳定性 

分 类 号：O561[理学—原子与分子物理]