Size-selected anion photoelectron spectroscopy and density functional theory study of mncn-/0 (n=3-10): odd-even alternation and linear-cyclic structure competition
文献类型：期刊论文
| 作者 | Xu, Xi-Ling1,2; Yang, Bin1,2; Zhang, Chao-Jiang1,2; Xu, Hong-Guang1,2; Zheng, Wei-Jun1,2 |
| 刊名 | Journal of chemical physics
 |
| 出版日期 | 2019-02-21 |
| 卷号 | 150期号:7页码:9 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5084310 |
| 通讯作者 | Xu, xi-ling(xlxu@iccas.ac.cn) ; Zheng, wei-jun(zhengwj@iccas.ac.cn) |
| 英文摘要 | The 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. |
| WOS关键词 | WALLED CARBON NANOTUBES ; ELECTRONIC-PROPERTIES ; TRANSITION-METAL ; CLUSTER ANIONS ; METHANE ACTIVATION ; GROWTH ; CR ; MN ; CARBOHEDRENES ; STABILITIES |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000459402600018 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372737 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Xu, Xi-Ling; Zheng, Wei-Jun |
| 作者单位 | 1.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 |
| 推荐引用方式 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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来源：大连化学物理研究所
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