Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations

doi:10.1063/1674-0068/30/cjcp1710197

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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
	Xu, Xi-ling 1,3; Yuan, Jin-yun 2; Yang, Bin 1,3; Xu, Hong-guang 1,3; Zheng, Wei-jun 1,3
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2017-12-01
卷号	30 期号:6 页码:717-726
关键词	Photoelectron Spectroscopy Transition Metal Carbide Structural Evolution Density Functional Calculations
ISSN号	1674-0068
DOI	10.1063/1674-0068/30/cjcp1710197
英文摘要	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 C-2 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 C-2 unit and a C atom connecting to two faces of the Co-3 triangle.
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000423287900017
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/45455]
专题	中国科学院化学研究所
通讯作者	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.Zhengzhou Univ Light Ind, Sch Mat & Chem Engn, Zhengzhou 450002, Henan, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Xu, Xi-ling,Yuan, Jin-yun,Yang, Bin,et al. Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2017,30(6):717-726.
APA	Xu, Xi-ling,Yuan, Jin-yun,Yang, Bin,Xu, Hong-guang,&Zheng, Wei-jun.(2017).Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations.CHINESE JOURNAL OF CHEMICAL PHYSICS,30(6),717-726.
MLA	Xu, Xi-ling,et al."Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations".CHINESE JOURNAL OF CHEMICAL PHYSICS 30.6(2017):717-726.