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题名: Structures and electronic properties of B2Si6-/0/+:anion photoelectron spectroscopy and theoretical calculations
作者: Cao, Guo-Jin1; Lu, Sheng-Jie2, 3; Xu, Hong-Guang2, 3; Xu, Xi-Ling2, 3; Zheng, Wei-Jun2, 3
刊名: RSC ADVANCES
发表日期: 2016
卷: 6, 期:67, 页:62165-62171
收录类别: SCI
英文摘要: We measured the photoelectron spectrum of B2Si6- anion and investigated the structures and electronic properties of B2Si6- anion as well as those of its neutral and cationic counterparts with quantum chemical calculations. The vertical detachment energy (VDE) of the B2Si6- anion has been measured to be 2.40 +/- 0.08 eV. Through global minimum searches and CCSD(T) calculations, we have identified that the lowest-energy structures of B2Si6q (q = -1, 0, +1) are peculiar structures with a Si atom hanging over a distorted bowl-like B2Si5 framework. Quasi-planar or planar isomers have also been identified for the B2Si6 cluster at -1, 0, and +1 charge states. The quasi-planar and planar isomers are higher in energy than their bowl-like counterparts by at least 0.20 eV. The symmetries of the quasi-planar isomers varied at different charge states, ranging from C-s to C-2h, then to D-2h respectively for the -1, 0, and +1 charge states. The reducing of the symmetry from +1 charge state to -1 charge state is more likely due to the Jahn-Teller effect upon the addition of electrons.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35624
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.Shanxi Univ, Inst Mol Sci, Taiyuan 030006, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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