| Investigation of the Adsorption and Self Assembly of Isocyanide Derivatives on Au（111） Surface |
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| 引用本文： | 周俊红 史良伟 张涛 陈敏伯. Investigation of the Adsorption and Self Assembly of Isocyanide Derivatives on Au（111） Surface[J]. 中国化学, 2007, 25(9): 1223-1228. DOI: 10.1002/cjoc.200790227 |
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| 作者姓名： | 周俊红 史良伟 张涛 陈敏伯 |
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| 作者单位： | [1]School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China [2]Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China |
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| 摘 要： | The adsorption and self-assembly of isocyanide derivatives on Au（111） surface were investigated by density functional theory （DFF） and molecular dynamics simulation. The calculation for phenyl isocyanide by DFT was based on cluster and slab models. The self-assembled monolayers of 2-isocyanoazulene and 1,3-diethoxycarbony 1- 2-isocyanoazulene on Au（111） were simulated using Au-C force field parameters developed by us. It was found that the top site was the most preferred position, and the isocyanoazulene and its derivatives could form the ordered face to edge self-assembled monolayer on gold surface indeed, and the molecules stood on the gold surface vertically.
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| 关 键 词： | 异氰化物 吸附作用 密度函数 分子动力学 模拟技术 |
| 修稿时间： | 2007-03-11 |
Investigation of the Adsorption and Self Assembly of Isocyanide Derivatives on Au（111） Surface |
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| ZHU Jun-Hong, SHILiang-Wei, ZHANG Tao, CHEN Min-Bo. Investigation of the Adsorption and Self Assembly of Isocyanide Derivatives on Au（111） Surface[J]. Chinese Journal of Chemistry, 2007, 25(9): 1223-1228. DOI: 10.1002/cjoc.200790227 |
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| Authors: | ZHU Jun-Hong SHILiang-Wei ZHANG Tao CHEN Min-Bo |
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| Affiliation: | 1 School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;2 Shanghai Institute of 0rganic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China |
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| Abstract: | The adsorption and self‐assembly of isocyanide derivatives on Au(111) surface were investigated by density functional theory (DFT) and molecular dynamics simulation. The calculation for phenyl isocyanide by DFT was based on cluster and slab models. The self‐assembled monolayers of 2‐isocyanoazulene and 1,3‐diethoxycarbonyl‐ 2‐isocyanoazulene on Au(111) were simulated using Au‐C force field parameters developed by us. It was found that the top site was the most preferred position, and the isocyanoazulene and its derivatives could form the ordered face to edge self‐assembled monolayer on gold surface indeed, and the molecules stood on the gold surface vertically. |
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| Keywords: | isocyanide Au（111） density functional theory molecular dynamics simulation |
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