| DFT理论探讨银电极表面吸附吡啶和水分子的表面增强拉曼光谱 |
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| 引用本文： | 吴德印,刘秀敏,徐咏春,段赛,任斌,田中群.DFT理论探讨银电极表面吸附吡啶和水分子的表面增强拉曼光谱[J].光散射学报,2006,18(4):323-327. |
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| 作者姓名： | 吴德印 刘秀敏 徐咏春 段赛 任斌 田中群 |
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| 作者单位： | 厦门大学化学化工学院,固体表面物理化学国家重点实验室,厦门,361005 |
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| 摘 要： | 本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。结果表明,在不发生共振拉曼散射情况下,拉曼强度随电极表面负电荷量的增加而显著增大。理论预测与实验结果一致。
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| 关 键 词： | 吡啶 水 银电极 表面增强拉曼光谱 密度泛函理论 |
| 文章编号： | 1004-5929（2006）04-0323-05 |
| 收稿时间： | 2005-07-01 |
| 修稿时间： | 2005年7月1日 |
A DFT Theoretical Study of Surface-enhanced Raman Spectroscopy of Adsorbed Pyridine and Water on Silver Electrodes |
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| WU De-yin,LIU Xiu-min,XU Yong-chun,DUAN Sai,REN Bin,TIAN Zhong-qun.A DFT Theoretical Study of Surface-enhanced Raman Spectroscopy of Adsorbed Pyridine and Water on Silver Electrodes[J].Chinese Journal of Light Scattering,2006,18(4):323-327. |
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| Authors: | WU De-yin LIU Xiu-min XU Yong-chun DUAN Sai REN Bin TIAN Zhong-qun |
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| Institution: | College of Chemistry and Chemical Engineering, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiarnen University, Xiamen 361005, China |
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| Abstract: | We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach. The results show that Raman intensities increase considerably with the negative charge on silver electrode surfaces. This is in agreement with previous experimental observations. |
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| Keywords: | pyridine water silver electrode surface-enhanced Raman scattering Density functional theory |
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