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题名: Structures and photoelectron spectroscopy of Cu-n(BO2)(m) - (n, m=1, 2) clusters: Observation of hyperhalogen behavior
作者: Feng, Yuan1;  Xu, Hong-Guang1;  Zheng, Weijun1;  Zhao, Hongmin2;  Kandalam, Anil K.3;  Jena, Puru4
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-03-07
DOI: 10.1063/1.3556818
卷: 134, 期:9
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The electronic structures of CuBO2-, Cu(BO2)(2)(-), Cu-2(BO2)(-), and Cu-2(BO2)(2)(-) clusters were investigated using photoelectron spectroscopy. The measured vertical and adiabatic detachment energies of these clusters revealed unusual properties of Cu(BO2)(2) cluster. With an electron affinity of 5.07 eV which is larger than that of its BO2 superhalogen (4.46 eV) building-block, Cu(BO2)(2) can be classified as a hyperhalogen. Density functional theory based calculations were carried out to identify the ground state geometries and study the electronic structures of these clusters. Cu(BO2) and Cu(BO2)(2) clusters were found to form chainlike structures in both neutral and anionic forms. Cu-2(BO2) and Cu-2(BO2)(2) clusters, on the other hand, preferred a chainlike structure in the anionic form but a closed ringlike structure in the neutral form. Equally important, substantial differences between adiabatic detachment energies and electron affinities were found, demonstrating that correct interpretation of the experimental photoelectron spectroscopy data requires theoretical support not only in determining the ground state geometry of neutral and anionic clusters, but also in identifying their low lying isomers. (c) 2011 American Institute of Physics. [doi:10.1063/1.3556818]
关键词[WOS]: AB-INITIO ;  IONIZATION-POTENTIALS ;  ELECTRON-AFFINITY ;  BINDING-ENERGIES ;  ANIONS ;  SUPERHALOGENS ;  DENSITY ;  STABILITY ;  1ST ;  MH(K+1)(-)
语种: 英语
WOS记录号: WOS:000288085300030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142455
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.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Beijing Jiaotong Univ, Dept Phys, Beijing 100044, Peoples R China
3.McNeese State Univ, Dept Phys, Lake Charles, LA 70609 USA
4.Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

Recommended Citation:
Feng, Yuan,Xu, Hong-Guang,Zheng, Weijun,et al. Structures and photoelectron spectroscopy of Cu-n(BO2)(m) - (n, m=1, 2) clusters: Observation of hyperhalogen behavior[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(9).
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