电化学界面SERS光谱的密度泛函理论研究

赵刘斌; 吴德印; 任斌; 田中群

doi:10.61558/2993-074X.3361

电化学 >

2010 , Vol. 16 >Issue 3: 334 - 342

DOI: https://doi.org/10.61558/2993-074X.3361

研究论文

电化学界面SERS光谱的密度泛函理论研究

赵刘斌 ,
吴德印 ,
任斌 ,
田中群

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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;

收稿日期: 2010-08-28

修回日期: 2010-08-28

网络出版日期: 2010-08-28

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Density Functional Theory Studies of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces

ZHAO Liu-bin ,
WU De-yin ,
REN Bin ,
TIAN Zhong-qun

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(State Key Laboratory of Physical Chemistry of Solid Surfaces,Department of Chemistry, College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,Fujian,China

Received date: 2010-08-28

Revised date: 2010-08-28

Online published: 2010-08-28

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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.

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

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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 -342 . DOI: 10.61558/2993-074X.3361

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.

Key words： DFT; pyridine; surface-enhanced Raman spectroscopy; electrochemical interface; adsorption; charge transfer

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