Structural evolution and electronic properties of CoSin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

doi:10.1039/c8cp07734g

	Structural evolution and electronic properties of CoSin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations
	Yang, Bin 2,3; Xu, Xi-Ling 2,3; Xu, Hong-Guang 2,3; Farooq, Umar 1,2; Zheng, Wei-Jun 2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2019-03-21
卷号	21 期号:11 页码:6207-6215
ISSN号	1463-9076
DOI	10.1039/c8cp07734g
通讯作者	Xu, Hong-Guang(xuhong@iccas.ac.cn) ; Zheng, Wei-Jun(zhengwj@iccas.ac.cn)
英文摘要	The structural and electronic properties of cobalt-doped silicon clusters, CoSin- (n = 3-12), are investigated using mass-selected anion photoelectron spectroscopy combined with quantum chemistry calculations. The critical size from an exohedral to an endohedral structure of the anionic clusters is n = 9 and that of the neutral ones is n = 10. Natural population analysis shows transfer of electrons from the silicon framework to the Co atom. The total magnetic moments of CoSi3- and CoSi4- clusters are 2 (B), while those of CoSin- (n = 5-12) clusters are 0 (B). The experimental measurements show that CoSi10- has the highest vertical detachment energy among all the CoSin- (n = 3-12) clusters in the current study. The theoretical calculations show that CoSi10- has a C-3v symmetrical tetracapped trigonal prism structure and very large HOMO-LUMO gap. Both experimental and theoretical results imply that CoSi10- has unusual stability. Its special stability is attributed to its highly symmetric structure and closed-shell molecular orbital configuration. The structure of neutral CoSi10 has relatively lower symmetry as compared to that of CoSi10- due to Jahn-Teller distortion.
资助项目	National Natural Science Foundation of China[21273246] ; National Natural Science Foundation of China[21103202] ; Chinese Academy of Sciences[QYZDB-SSW-SLH024] ; Beijing Municipal Science & Technology Commission[Z181100004218004] ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI)[2018VMA0011]
WOS关键词	BASIS-SETS ; MAGNETIC-PROPERTIES ; SILICON CLUSTERS ; THIN-FILM ; SI ; ATOMS ; NANOTUBES ; ALUMINUM ; ELEMENTS ; SINGLES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000462659300033
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science & Technology Commission ; Beijing Municipal Science & Technology Commission ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI) ; Chinese Academy of Sciences President's International Fellowship Initiative (PIFI)
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165700]
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	Xu, Hong-Guang; Zheng, Wei-Jun
作者单位	1.COMSATS Univ Islamabad, Dept Chem, Abbottabad Campus, Abbottabad, Pakistan 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
推荐引用方式 GB/T 7714	Yang, Bin,Xu, Xi-Ling,Xu, Hong-Guang,et al. Structural evolution and electronic properties of CoSin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(11):6207-6215.
APA	Yang, Bin,Xu, Xi-Ling,Xu, Hong-Guang,Farooq, Umar,&Zheng, Wei-Jun.(2019).Structural evolution and electronic properties of CoSin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(11),6207-6215.
MLA	Yang, Bin,et al."Structural evolution and electronic properties of CoSin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.11(2019):6207-6215.