Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces
文献类型：期刊论文
| 作者 | Zhang, WH; Gao B(高斌); Gao, B ; Yang, JL; Wu, ZY; Carravetta, V; Luo, Y; Wu ZY(吴自玉)
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| 刊名 | JOURNAL OF CHEMICAL PHYSICS
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| 出版日期 | 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 |
| 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 |
| 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. |
| 学科主题 | Physics |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 原文出处 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000263167100039 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/240679]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_粒子天体物理中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：高能物理研究所
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