DICP OpenIR
Size-selected anion photoelectron spectroscopy and density functional theory study of MnCn-/0 (n=3-10): Odd-even alternation and linear-cyclic structure competition
Xu, Xi-Ling1,2; Yang, Bin1,2; Zhang, Chao-Jiang1,2; Xu, Hong-Guang1,2; Zheng, Wei-Jun1,2
Corresponding AuthorXu, Xi-Ling(xlxu@iccas.ac.cn) ; Zheng, Wei-Jun(zhengwj@iccas.ac.cn)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2019-02-21
ISSN0021-9606
DOI10.1063/1.5084310
Volume150Issue:7Pages:9
Funding ProjectNational Natural Science Foundation of China[21773255] ; Chinese Academy of Sciences[QYZDB-SSW-SLH024] ; Beijing Municipal Science and Technology Commission[Z181100004218004]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordWALLED CARBON NANOTUBES ; ELECTRONIC-PROPERTIES ; TRANSITION-METAL ; CLUSTER ANIONS ; METHANE ACTIVATION ; GROWTH ; CR ; MN ; CARBOHEDRENES ; STABILITIES
AbstractThe structural and electronic properties of MnCn- (n = 3-10) clusters have been investigated using size-selected photoelectron spectroscopy and density functional theory calculations. The vertical detachment energies of MnCn- exhibit a strong odd-even alternation with increasing number of carbon atoms: the vertical detachment energies of MnCn- containing even number of carbon atoms are higher than those of adjacent ones containing odd number of carbon atoms. The theoretical analyses indicate that the spin multiplicities and relative stabilities of MnCn-/0 also exhibit odd-even alternations. It is found that MnC3- has three degenerate isomers with two linear structures in different electronic states and one fanlike structure. For n = 4-6, 8, and 10, the ground state structures are all linear with the Mn atom at one end. MnC7- and MnC9- have cyclic structures. As for the neutral species, MnC3 and MnC4 adopt fan-shaped structures, MnC5 has a linear structure, and MnC6-10 have cyclic configurations. The atomic dipole moment corrected Hirshfeld population analysis shows that the electrons transfer from the Mn atom to the C-n units. The total spin magnetic moments of MnCn-/0 (n = 3-10) clusters are mainly contributed by the local magnetic moments on the Mn atom. Published under license by AIP Publishing.
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 and Technology Commission ; Beijing Municipal Science and Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Beijing Municipal Science and Technology Commission ; Beijing Municipal Science and Technology Commission
WOS IDWOS:000459402600018
PublisherAMER INST PHYSICS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165937
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu, Xi-Ling; Zheng, Wei-Jun
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Xu, Xi-Ling,Yang, Bin,Zhang, Chao-Jiang,et al. Size-selected anion photoelectron spectroscopy and density functional theory study of MnCn-/0 (n=3-10): Odd-even alternation and linear-cyclic structure competition[J]. JOURNAL OF CHEMICAL PHYSICS,2019,150(7):9.
APA Xu, Xi-Ling,Yang, Bin,Zhang, Chao-Jiang,Xu, Hong-Guang,&Zheng, Wei-Jun.(2019).Size-selected anion photoelectron spectroscopy and density functional theory study of MnCn-/0 (n=3-10): Odd-even alternation and linear-cyclic structure competition.JOURNAL OF CHEMICAL PHYSICS,150(7),9.
MLA Xu, Xi-Ling,et al."Size-selected anion photoelectron spectroscopy and density functional theory study of MnCn-/0 (n=3-10): Odd-even alternation and linear-cyclic structure competition".JOURNAL OF CHEMICAL PHYSICS 150.7(2019):9.
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