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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-ling1,3; Yuan, Jin-yun2; Yang, Bin1,3; Xu, Hong-guang1,3; Zheng, Wei-jun1,3
KeywordPhotoelectron Spectroscopy Transition Metal Carbide Structural Evolution Density Functional Calculations
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2017-12-01
ISSN1674-0068
DOI10.1063/1674-0068/30/cjcp1710197
Volume30Issue:6Pages:717-726
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordWALLED CARBON NANOTUBES ; TRANSITION-METAL ; CARBIDE CLUSTERS ; COBALT CARBIDE ; BAND SYSTEM ; COC ; MOLECULES ; GROWTH ; CR ; METALLOFULLERENES
AbstractWe 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.
Language英语
WOS IDWOS:000423287900017
PublisherCHINESE PHYSICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168559
Collection中国科学院大连化学物理研究所
Corresponding AuthorZheng, Wei-jun
Affiliation1.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
Recommended Citation
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.
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