Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study

doi:10.1063/1.4974337

	Structures and electronic properties of B3Sin- (n=4-10) clusters: A combined ab initio and experimental study
	King, R. Bruce 1,2; Xu, Hong-Guang 4,5; Wu, Xue 3; Lu, Sheng-Jie 4,5; Liang, Xiaoqing 3; Huang, Xiaoming 6; Qin, Ying 3; Chen, Maodu 3; Zhao, Jijun 3; Zheng, Weijun 4,5
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017-01-28
卷号	146 期号:4
ISSN号	0021-9606
DOI	10.1063/1.4974337
文献子类	Article
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.
WOS关键词	MOLECULAR-ORBITAL CALCULATIONS ; SILICON CLUSTERS ; PHOTOELECTRON-SPECTROSCOPY ; GENETIC ALGORITHM ; POLYHEDRAL BORANES ; METAL-CLUSTERS ; 3-DIMENSIONAL AROMATICITY ; THEORETICAL CALCULATIONS ; GEOMETRY OPTIMIZATION ; POLYATOMIC-MOLECULES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000394520200029
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169504]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Zhao, Jijun
作者单位	1.Univ Georgia, Dept Chem, Athens, GA 30602 USA 2.Univ Georgia, Ctr Computat Chem, Athens, GA 30602 USA 3.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China 4.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 5.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 6.Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin Campus, Panjin 124221, Peoples R China
推荐引用方式 GB/T 7714	King, R. Bruce,Xu, Hong-Guang,Wu, Xue,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	King, R. Bruce.,Xu, Hong-Guang.,Wu, Xue.,Lu, Sheng-Jie.,Liang, Xiaoqing.,...&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	King, R. Bruce,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).