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题名: Photoelectron Spectroscopic and Theoretical Studies of MmC6F5 Anionic Complexes (M = Ph and Bi; m=1-4)
作者: Sun, Zhang1;  Sun, Shutao1;  Liu, Hongtao1;  Zhu, Qihe1;  Gao, Zhen1;  Tang, Zichao1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2009-07-16
DOI: 10.1021/jp8099626
卷: 113, 期:28, 页:8045-8054
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 reactions between metal (Pb or Bi) clusters formed by laser ablation and hexafluorobenzene (C6F6) seeded in argon carrier gas were studied by a reflectron time-of-flight mass spectrometer combined with a photoelectron spectrometer. The adiabatic electron affinities of the dominant anionic products, PbmC6F5- and BimC6F5- (m = 1-4) complexes, were obtained from the photoelectron spectra with 193 rim photons. It was found that the EAs of PbmC6F5 are higher than those of the pure Pb-m clusters and that the photoelectron spectra of BimC6F5- show sorne similarities to those of Bi-m+1(-). Theoretical calculations were carried out to elucidate their geometric structures and bonding modes. The adiabatic detachment energy and simulated spectrum based on Koopmans' theorem for the optimized structures of each complex were in agreement with the photoelectron spectroscopy results. The most likely structures for each species were obtained. The analysis of the molecular orbital composition provides evidence that the C6F5 group contributes a single electron to bind with metal Clusters through the M-C sigma bond.
关键词[WOS]: BENZENE CLUSTER ANIONS ;  GAS-PHASE ;  ELECTRONIC-STRUCTURE ;  IONIZATION ENERGIES ;  METAL-SURFACES ;  PHENYL GROUPS ;  IONS ;  SPECTROMETER ;  MOLECULES ;  AU
语种: 英语
WOS记录号: WOS:000268138700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141612
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, State Key Lab Mol React Dynam,Ctr Mol Sci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Zhang,Sun, Shutao,Liu, Hongtao,et al. Photoelectron Spectroscopic and Theoretical Studies of MmC6F5 Anionic Complexes (M = Ph and Bi; m=1-4)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(28):8045-8054.
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