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题名: Photoelectron spectroscopy and density functional calculations of FenBO2- clusters
作者: Feng, Yuan1;  Xu, Hong-Guang1;  Zhang, Zeng-Guang1;  Gao, Zhen1;  Zheng, Weijun1
关键词: density functional theory ;  iron compounds ;  mass spectra ;  molecular clusters ;  negative ions ;  photoelectron spectra
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-02-21
DOI: 10.1063/1.3299290
卷: 132, 期:7
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: We conducted a study of FenBO2- clusters by mass spectrometry and photoelectron spectroscopy. The vertical detachment energies and adiabatic detachment energies of these clusters were evaluated from their photoelectron spectra. We have also performed density-functional calculations of FenBO2- (n=1-5) clusters and determined their structures by comparison of theoretical calculations to experimental results. The studies show that BO2 moiety still maintains its linear structure as the bare BO2 cluster. BO2 behaves as a superhalogen. Analysis of molecular orbitals reveals that the highest occupied molecular orbitals of FenBO2- clusters are mainly localized on the Fe-n units.
关键词[WOS]: LASER-EXCITED FLUORESCENCE ;  BORON-OXIDE CLUSTERS ;  SOLID ARGON ;  DYE-LASER ;  IONIZATION-POTENTIALS ;  ELECTRONIC-STRUCTURES ;  FINE-STRUCTURE ;  IRON CLUSTERS ;  BO2 ;  FE
语种: 英语
WOS记录号: WOS:000274756000021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142254
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, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Feng, Yuan,Xu, Hong-Guang,Zhang, Zeng-Guang,et al. Photoelectron spectroscopy and density functional calculations of FenBO2- clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2010,132(7).
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