Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces
Zhang, WH; Gao B(高斌); Gao, B; Yang, JL; Wu, ZY; Carravetta, V; Luo, Y; Wu ZY(吴自玉)
刊名JOURNAL OF CHEMICAL PHYSICS
2009
卷号130期号:5页码:54705
关键词adsorption bonds (chemical) density functional theory gold ground states orbital calculations organic compounds photoemission silver
学科分类Physics
DOI10.1063/1.3072334
通讯作者[Zhang, Wenhua ; Gao, Bin ; Yang, Jinlong ; Luo, Yi] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, SE-10691 Stockholm, Sweden ; [Zhang, Wenhua ; Luo, Yi] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China ; [Zhang, Wenhua ; Carravetta, Vincenzo] CNR, Inst Chem Phys Proc, I-56124 Pisa, Italy ; [Gao, Bin ; Wu, Ziyu] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
文章类型Article
英文摘要The mechanism for electron photoemission of [121]tetramantane and its functionalized compound [121]tetramantane-6-thiol adsorbed on different noble metal surfaces has been investigated by density functional theory calculations. It is found that good chemical bonding between molecules and metal surfaces is a helpful but not a necessary condition for electron photoemission. A lower work function and weaker hybridization between the molecule and the metal could lead to much more efficient electron photoemission. It is observed that, neglecting final state effect, a simple ground state picture cannot result in negative electron affinity for the systems under investigation. Calculations have shown that by exciting an electron in the lowest unoccupied molecular orbital, the highest singly occupied molecular orbital of the molecule can be shifted above the vacuum level, resulting in negative electron affinity and emission of the accumulated electrons.
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
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语种英语
WOS记录号WOS:000263167100039
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/240679
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
作者单位中国科学院高能物理研究所
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Zhang, WH,Gao B,Gao, B,et al. Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(5):54705.
APA Zhang, WH.,高斌.,Gao, B.,Yang, JL.,Wu, ZY.,...&吴自玉.(2009).Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces.JOURNAL OF CHEMICAL PHYSICS,130(5),54705.
MLA Zhang, WH,et al."Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces".JOURNAL OF CHEMICAL PHYSICS 130.5(2009):54705.
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