Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study
文献类型：期刊论文
| 作者 | Wu, Xue1; Lu, Sheng-Jie2,3; Liang, Xiaoqing1; Huang, Xiaoming4; Qin, Ying1; Chen, Maodu1; Zhao, Jijun1; Xu, Hong-Guang2,3; King, R. Bruce5,6; Zheng, Weijun2,3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
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| 出版日期 | 2017-01-28 |
| 卷号 | 146期号:4 |
| 英文摘要 | The anionic silicon clusters doped with three boron atoms, B3Sin- (n = 4-10), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these anionic clusters are determined. The lowest energy structures of B3Sin- (n = 4-10) clusters are globally searched using genetic algorithm incorporated with density functional theory (DFT) calculations. The photoelectron spectra, VDEs, ADEs of these B3Sin- clusters (n = 4-10) are simulated using B3LYP/6-311+G(d) calculations. Satisfactory agreement is found between theory and experiment. Most of the lowest-energy structures of B3Sin- (n = 4-10) clusters can be derived by using the squashed pentagonal bipyramid structure of B3Si4- as the major building unit. Analyses of natural charge populations show that the boron atoms always possess negative charges, and that the electrons transfer from the 3s orbital of silicon and the 2s orbital of boron to the 2p orbital of boron. The calculated average binding energies, second-order differences of energies, and the HOMO-LUMO gaps show that B3Si6- and B3Si9- clusters have relatively high stability and enhanced chemical inertness. In particular, the B3Si9- cluster with high symmetry (C-3v) stands out as an interesting superatom cluster with a magic number of 40 skeletal electrons and a closed-shell electronic configuration of 1S(2)1P(6)1D(10)2S(2)2P(6)1F(14) for superatom orbitals. Published by AIP Publishing. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38148]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, 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 4.Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin Campus, Panjin 124221, Peoples R China 5.Univ Georgia, Dept Chem, Athens, GA 30602 USA 6.Univ Georgia, Ctr Computat Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Wu, Xue,Lu, Sheng-Jie,Liang, Xiaoqing,et al. Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146(4). |
| APA | Wu, Xue.,Lu, Sheng-Jie.,Liang, Xiaoqing.,Huang, Xiaoming.,Qin, Ying.,...&Zheng, Weijun.(2017).Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study.JOURNAL OF CHEMICAL PHYSICS,146(4). |
| MLA | Wu, Xue,et al."Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study".JOURNAL OF CHEMICAL PHYSICS 146.4(2017). |
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来源：化学研究所
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