DICP OpenIR
Structural evolution and electronic properties of CoSin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations
Yang, Bin1,2; Xu, Xi-Ling1,2; Xu, Hong-Guang1,2; Farooq, Umar1,3; Zheng, Wei-Jun1,2
Corresponding AuthorXu, Hong-Guang(xuhong@iccas.ac.cn) ; Zheng, Wei-Jun(zhengwj@iccas.ac.cn)
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2019-03-21
ISSN1463-9076
DOI10.1039/c8cp07734g
Volume21Issue:11Pages:6207-6215
Funding ProjectNational 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]
Funding OrganizationNational 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)
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordBASIS-SETS ; MAGNETIC-PROPERTIES ; SILICON CLUSTERS ; THIN-FILM ; SI ; ATOMS ; NANOTUBES ; ALUMINUM ; ELEMENTS ; SINGLES
AbstractThe 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.
Language英语
Funding OrganizationNational 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)
WOS IDWOS:000462659300033
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165701
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu, Hong-Guang; Zheng, Wei-Jun
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.COMSATS Univ Islamabad, Dept Chem, Abbottabad Campus, Abbottabad, Pakistan
Recommended Citation
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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