Photoelectron Spectroscopy and Density Functional Calculations of TiGen^- （n=7-12） Clusters  

TiGen^-（n7-12）团簇的光电子能谱及密度泛函理论研究

作　　者：邓晓娇[1] 孔祥玉[1] 徐西玲[1] 许洪光[1] 郑卫军[1] 

机构地区：[1]中国科学院化学研究所,北京分子科学国家实验室筹,分子反应动力学国家重点实验室,北京100190

出　　处：《Chinese Journal of Chemical Physics》2016年第1期123-128,I0002,共7页化学物理学报（英文）

基　　金：Wei-jun Zheng acknowledges the Knowledge Innovation Program of the Chinese Academy of Sciences （No.KJCX2-EW-H01） and Hong-guang Xu acknowl- edges the National Natural Science Foundation of China （No.21103202） for financial support. The theoretical calculations were conducted on the ScGrid and Deep- Comp 7000 of the Supercomputing Center, Computer Network Information Center of the Chinese Academy of Sciences.

摘　　要：The growth pattern and electronic properties of TiGen^- （n=7-12） clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage at n=9-11. TiGe12^- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Gen framework to the Ti atom for TiGen^-/0 clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.

关 键 词：Photoelectron spectroscopy Density functional theory Germanium clusters 

分 类 号：O[理学]