| 电化学界面SERS光谱的密度泛函理论研究 |
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| 引用本文： | 赵刘斌,吴德印,任斌,田中群. 电化学界面SERS光谱的密度泛函理论研究[J]. 电化学, 2010, 16(3): 334. DOI: 10.61558/2993-074X.3361 |
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| 作者姓名： | 赵刘斌 吴德印 任斌 田中群 |
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| 作者单位： | 厦门大学固体表面物理化学国家重点实验室,化学化工学院化学系; |
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| 摘 要： | 运用量子化学密度泛函DFT理论和拉曼光谱研究了吡啶在过渡金属(Ⅷ族)和币族金属(IB族)表面吸附的成键机理及其拉曼光谱的变化规律.总结了作者研究组有关吡啶-金属SERS体系的研究,并从化学成键机理和光驱电荷转移机理两个方面探讨了电化学界面SERS谱峰的频率位移和增强效应,解释了实验观测到的SERS光谱随金属电极材料、激发光波长以及电极电位变化的现象.
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| 关 键 词： | DFT 吡啶 表面增强拉曼光谱 电化学界面 吸附 电荷转移 |
| 收稿时间： | 2010-08-28 |
Density Functional Theory Studies of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces |
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| Abstract: | Quantum chemical density functional theory and Raman scattering theory were used to study the bonding mechanism and surface-enhanced Raman spectroscopy of pyridine adsorbed on transition metals (Ⅷ group) and coinage metals (IB group) . SERS studies of pyridine-metal systems have been reviewed. Chemical bonding mechanism as well as photo-driven charge transfer mechanism was considered to investigate the vibrational frequency shift and the enhancement of SERS intensity in electrochemical interfaces. Our theoretical results can be used to interpret the SERS phenomena dependent on metals,excitation wavelengths,and applied potentials. |
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| Keywords: | DFT pyridine surface-enhanced Raman spectroscopy electrochemical interface adsorption charge transfer |
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