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题名: Photoelectron Spectroscopy of CoC2H2- and Density Functional Study of ConC2H2 (n=1-3) Anion and Neutral Clusters
作者: Yuan, Jinyun1;  Hou, Gao-Lei2;  Yang, Baocheng1;  Xu, Hong-Guang2;  Zheng, Wei-Jun2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-08-28
DOI: 10.1021/jp504933a
卷: 118, 期:34, 页:6757-6762
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The anionic and neutral ConC2H2 (n = 1-3) dusters were investigated using anion photoelectron spectroscopy and density functional calculations. The adiabatic detachment energies and vertical detachment energies of ConC2H2- (n = 1-3) were determined. Our results show that the most stable geometries of anionic ConC2H2- (n = 1-2) and neutral ConC2H2 (n = 1-3) are composed of ConC2H dusters adsorbing a hydrogen atom on the top or bridge sites of Co-n, whereas Co3C2H2- consists of a five-member ring of Co3C2 carbide adsorbing two hydrogen atoms on two bridge sites of Co-3. The reaction mechanisms show that the inserted isomer HCoC2H can convert into the vinylidene complex Co=C=CH2 via a side-on isomer M-eta(2)-C2H2).
关键词[WOS]: ELECTRON-SPIN-RESONANCE ;  INFRARED-SPECTRA ;  MATRIX-ISOLATION ;  METAL ATOMS ;  ACETYLENE COMPLEXES ;  HM-CCH ;  M-ETA(2)-C2H2 ;  MOLECULES ;  ENERGIES ;  PRODUCTS
语种: 英语
WOS记录号: WOS:000341121000003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145766
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Huanghe Sci & Technol Coll, Inst Nanostruct Funct Mat, Zhengzhou 450006, Henan, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Yuan, Jinyun,Hou, Gao-Lei,Yang, Baocheng,et al. Photoelectron Spectroscopy of CoC2H2- and Density Functional Study of ConC2H2 (n=1-3) Anion and Neutral Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(34):6757-6762.
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