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.
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.
出处
《电化学》
CAS
CSCD
北大核心
2010年第3期334-342,共9页
Journal of Electrochemistry
基金
国家自然科学基金(No.20573087、20973143)
国家基础研究计划(973项目2007CB815303和2009CB930703)
福建省NCETFJ资助
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
DFT
pyridine
surface-enhanced Raman spectroscopy
electrochemical interface
adsorption
charge transfer
