| TiGen-(n=7~12)团簇的光电子能谱及密度泛函理论研究 |
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| 引用本文： | 邓晓娇,孔祥玉,徐西玲,许洪光,郑卫军.TiGen-(n=7~12)团簇的光电子能谱及密度泛函理论研究[J].化学物理学报,2016,29(1):123-128. |
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| 作者姓名： | 邓晓娇 孔祥玉 徐西玲 许洪光 郑卫军 |
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| 作者单位： | 中国科学院化学研究所, 北京分子科学国家实验室, 分子反应动力学国家重点实验室, 北京 100190,中国科学院化学研究所, 北京分子科学国家实验室, 分子反应动力学国家重点实验室, 北京 100190,中国科学院化学研究所, 北京分子科学国家实验室, 分子反应动力学国家重点实验室, 北京 100190,中国科学院化学研究所, 北京分子科学国家实验室, 分子反应动力学国家重点实验室, 北京 100190,中国科学院化学研究所, 北京分子科学国家实验室, 分子反应动力学国家重点实验室, 北京 100190 |
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| 摘 要： | 利用光电子能谱及密度泛函理论计算对TiGen-(n=7~12)团簇的几何结构及电子特性等进行了系统研究. 对于TiGen-负离子及中性TiGen,在n=8时出现了钛原子半内嵌的船型结构;在n=9~11时,新增的锗原子加盖到这种船型结构上,逐步形成钛原子完全内嵌的结构. TiGe12- 团簇具有一种钛原子内嵌的变形六棱柱结构. 自然布居分析结果显示,对于n=8~12的TiGen-/0 团簇,随着内嵌结构的形成,有电子从锗原子转移到钛原子,说明其电荷转移方式与结构演变密切相关.
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| 关 键 词： | 光电子能谱 密度泛函理论 锗团簇 |
| 收稿时间： | 2015/11/15 0:00:00 |
| 修稿时间： | 2015/12/29 0:00:00 |
Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters |
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| Xiao-jiao Deng,Xiang-yu Kong,Xi-ling Xu,Hong-guang Xu and Wei-jun Zheng.Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters[J].Chinese Journal of Chemical Physics,2016,29(1):123-128. |
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| Authors: | Xiao-jiao Deng Xiang-yu Kong Xi-ling Xu Hong-guang Xu and Wei-jun Zheng |
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| Institution: | Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China,Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China,Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China,Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China and 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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