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学科主题: 物理化学
题名: Photoelectron velocity-map imaging spectroscopic and theoretical study on the reactivity of the gold atom toward CH3SH, CH3OH, and H2O
作者: Qin, Zhengbo1;  Cong, Ran1;  Wu, Xia1;  Liu, Zhiling1;  Xie, Hua1;  Tang, Zichao1;  Jiang, Ling1;  Fan, Hongjun1
通讯作者: 唐紫超 ;  江凌 ;  范红军
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-07-21
DOI: 10.1063/1.4813631
卷: 139, 期:3, 页:034315
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 11T2,1102
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
资助者: 1,1
研究领域[WOS]: Physics
英文摘要: Photoelectron velocity-map imaging spectroscopy has been used to study the reaction of the anionic gold atom with the HR (R = SCH3, OCH3, OH) molecules. The solvated [Au center dot center dot center dot HR](-) and inserted [HAuR](-) products have been experimentally observed for R = SCH3, whereas only solvated [Au center dot center dot center dot HR](-) products were found for R = OCH3 and OH. This significant difference in the photoelectron spectra suggests the different reactivity of the Au- toward the CH3SH, CH3OH, and H2O molecules. Second order Moller-Plesset perturbation theory and coupled-cluster single double triple excitation calculations have been performed to aid the structural assignment of the spectra and to explore the reaction mechanism. Activation energies for the isomerizations of the solvated structures to the inserted ones in the Au-/Au + HR reactions (R = OCH3 and OH) are predicted to be much higher than those for the Au-/Au + CH3SH reactions, supporting the experimental observation. Theoretical calculations provide the evidence that the intriguing [HAuSCH3](-) product may be formed by the attachment of the electron onto the neutral HAuSCH3 species or the isomerization from the anionic [Au center dot center dot center dot HSCH3](-) one. These findings should be helpful for understanding the feature that the thiols are able to form the staple motifs, whereas CH3OH and H2O are not. (C) 2013 AIP Publishing LLC.
关键词[WOS]: SELF-ASSEMBLED MONOLAYERS ;  CLUSTER NEGATIVE-IONS ;  BASIS-SETS ;  CRYSTAL-STRUCTURE ;  AU(111) SURFACE ;  PROTECTED AU-25 ;  STAPLE MOTIFS ;  NANOPARTICLES ;  NANOCLUSTERS ;  COMPLEXES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000322203000034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119596
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Qin, Zhengbo,Cong, Ran,Wu, Xia,et al. Photoelectron velocity-map imaging spectroscopic and theoretical study on the reactivity of the gold atom toward CH3SH, CH3OH, and H2O[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(3):034315.
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