硫原子团簇负离子的螺旋结构  

Structural Stabilities of Small Cationic Sulfur Clusters

作　　者：陈明旦[1] 刘明宏[1] 刘建文[1] 焦毓才[1] 张乾二[1] 

机构地区：[1]固体表面物理化学国家重点实验室,厦门大学化学系,厦门,361005

出　　处：《Chinese Journal of Structural Chemistry》2002年第5期557-561,共5页结构化学（英文）

基　　金：国家自然科学基金资助项目(29573117);优秀国家重点实验室研究基金(20023001)

摘　　要：在使用B3LYP密度泛函进行几何构型优化和振动频率计算得到的硫原子团簇负离子的结构中,分子的总能量最低的S9- 到 S13-的同分异构体呈螺旋状构型.另外也计算了螺旋状的Sn-( n = 14~20)的结构.大多数的的硫负离子是链状结构,这与相应中性硫原子团簇的环状构型完全不同.Several isomers of sulfur clusters were acquired by means of geometry optimization and frequency calculations of the B3LYP DFT approach. According to the total energies, the most stable S-n(-) (n = 9similar to13) isomers are of helical configurations. The helical Sn- (n = 14similar to20) structures are also calculated. Most of the anionic clusters are of chain configurations that are completely different from those of the corresponding neutral and cationic clusters in which the ring clusters are in higher total energy.

关 键 词：螺旋结构 硫原子团簇负离子 同分异构体 B3LYP 密度泛函 量子化学 几何构型 

分 类 号：O641.121[理学—物理化学] O641.4[理学—化学]