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

文献类型：期刊论文

作者Yang, Bin2,3; Xu, Xi-Ling2,3; Xu, Hong-Guang2,3; Farooq, Umar1,2; Zheng, Wei-Jun2,3
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2019-03-21
卷号21期号:11页码:6207-6215
ISSN号1463-9076
DOI10.1039/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.
WOS关键词BASIS-SETS ; MAGNETIC-PROPERTIES ; SILICON CLUSTERS ; THIN-FILM ; SI ; ATOMS ; NANOTUBES ; ALUMINUM ; ELEMENTS ; SINGLES
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研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000462659300033
出版者ROYAL SOC CHEMISTRY
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)
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.

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来源：大连化学物理研究所

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