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题名: Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst
作者: Deng, Xiao-jiao1; Kong, Xiang-yu1; Xu, Xi-ling1; Xu, Hong-guang1; Zheng, Wei-jun1
关键词: Photoelectron spectroscopy ; Density functional theory ; Germanium clusters
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-02-01
卷: 29, 期:1, 页:123-128
收录类别: SCI
英文摘要: 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 Ge-n 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 Ge-n 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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35949
Appears in Collections:分子反应动力学实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
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