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Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters
Xiao-jiao Deng,Xiang-yu Kong,Xi-ling Xu,Hong-guang Xu,Wei-jun Zheng
Author NameAffiliationE-mail
Xiao-jiao Deng Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Xiang-yu Kong Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Xi-ling Xu Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Hong-guang Xu Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China xuhong@iccas.ac.cn 
Wei-jun Zheng Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China zhengwj@iccas.ac.cn 
Abstract:
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.
Key words:  Photoelectron spectroscopy  Density functional theory  Germanium clusters
FundProject:
TiGen-(n=7~12)团簇的光电子能谱及密度泛函理论研究
邓晓娇,孔祥玉,徐西玲,许洪光,郑卫军
摘要:
关键词:  
DOI:10.1063/1674-0068/29/cjcp1511232
分类号: