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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
FundProject: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.
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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