Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters |
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| Authors: | Xiao-jiao Deng Xiang-yu Kong Xi-ling Xu Hong-guang Xu Wei-jun Zheng |
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| Affiliation: | Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China |
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| 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. |
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| Keywords: | Photoelectron spectroscopy Density functional theory Germanium clusters |
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