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题名: Structural Evolution and Electronic Properties of VnC20/- and VnC40/- (n=1-6) Clusters: Insights from Photoelectron Spectroscopy and Theoretical Calculations
作者: Yuan, Jinyun1, 4; Wang, Peng3; Hou, Gao-Lei3; Peng, Gang3; Zhang, Wen-Jing3; Xu, Xi-Ling3; Xu, Hong-Guang3; Yang, Jinlong1, 2; Zheng, Wei-Jun3
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2016-03-10
卷: 120, 期:9, 页:1520-1528
收录类别: SCI
英文摘要: The structural evolution and electronic properties of VnC2-/0 and VnC4-/0 (n = 1-6) clusters were investigated using photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of VnC2- and VnC4 (n = 1-6) clusters were obtained from their photoelectron spectra. The most stable structures were identified by comparing the results of our calculations with the experimental data. We found that the carbon atoms of VnC2-/0 and VnC4-/0 (n = 1-6) clusters were separated gradually with increasing number of vanadium atoms. For VnC2-/0/ (n = 3-6) and VnC4-/0 (n = 4-6) clusters, the carbon atoms are separated by the vanadium atoms. The geometry of V4C4 is a cubic structure and the geometries of V5C4 and V6C4 are formed by one and two vanadium atoms capping the cubic V4C4 structure, respectively.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35917
Appears in Collections:分子反应动力学实验室_期刊论文

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作者单位: 1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China
2.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
4.Huanghe Sci & Technol Coll, Inst Nanostruct Funct Mat, Zhengzhou 450006, Henan, Peoples R China
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