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Photoelectron spectroscopy and density functional calculations of FenBO2- clusters
Feng, Yuan; Xu, Hong-Guang; Zhang, Zeng-Guang; Gao, Zhen; Zheng, Weijun
2010-02-21
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume132Issue:7
AbstractWe 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.
KeywordDensity Functional Theory Iron Compounds Mass Spectra Molecular Clusters Negative Ions Photoelectron Spectra
DOI10.1063/1.3299290
Indexed BySCI
Language英语
WOS IDWOS:000274756000021
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/71182
Collection中国科学院化学研究所
Corresponding AuthorZheng, Weijun
AffiliationChinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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).
APA Feng, Yuan,Xu, Hong-Guang,Zhang, Zeng-Guang,Gao, Zhen,&Zheng, Weijun.(2010).Photoelectron spectroscopy and density functional calculations of FenBO2- clusters.JOURNAL OF CHEMICAL PHYSICS,132(7).
MLA Feng, Yuan,et al."Photoelectron spectroscopy and density functional calculations of FenBO2- clusters".JOURNAL OF CHEMICAL PHYSICS 132.7(2010).
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