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ConC3-/0和ConC4-/0(n=1~4)团簇的结构和电子特性:尺寸选择的负离子光电子能谱和密度泛函理论研究
徐西玲1,2, 袁金云3, 杨斌1,2, 许洪光1,2, 郑卫军1,2
1.中国科学院化学研究所, 分子反应动力学国家重点实验室, 北京 100190;2.中国科学院大学, 北京 100049;3.郑州轻工业学院, 材料与化工工程学院, 郑州 450002
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DOI:10.1063/1674-0068/30/cjcp1710197
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基金项目:This work was supported by the National Natural Science Foundation of China (No.21303214), Jin-yun Yuan acknowledges the National Natural Science Foundation of China (No.21401064) and the Open research fund of Beijing National Laboratory for Molecular Sciences (No.20140164) for financial support.
Structural and Electronic Properties of ConC3-/0 and ConC4-/0 (n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations
Xi-ling Xu1,2, Jin-yun Yuan3, Bin Yang1,2, Hong-guang Xu1,2, Wei-jun Zheng1,2
1.Beijing National Laboratory for Molecular Sciences(BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;2.University of Chinese Academy of Sciences, Beijing 100049, China;3.School of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China
Abstract:
We investigated the structural evolution and electronic properties of ConC3-/0 and ConC4-/0 (n=1-4) clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of Co1-4C3- and Co1-4C4- were obtained from their photoelectron spectra. By comparing the theoretical results with the experimental data, the global minimum structures were determined. The results indicate that the carbon atoms of ConC3-/0 and ConC4-/0 (n=1-4) are separated from each other gradually with increasing number of cobalt atoms but a C2 unit still remains at n=4. It is interesting that the Co2C3- and Co2C4- anions have planar structures whereas the neutral Co2C3 and Co2C4 have linear structures with the Co atoms at two ends. The Co3C3- anion has a planar structure with a Co2C2 four-membered ring and a Co3C four-membered ring sharing a Co-Co bond, while the neutral Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle.
Key words:  Photoelectron spectroscopy  Transition metal carbide  Structural evolution  Density functional calculations
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