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分别在粗糙银电极和银纳米颗粒修饰银电极上得到了哌啶分子的表面增强拉曼(SERS)光谱.哌啶在银电极与银纳米颗粒修饰的银电极上的SERS谱有很大的区别,分析认为是由于哌啶在不同基底上的吸附方式不同所引起的,据此建立了哌啶吸附在银颗粒表面的两种模型,用DFT-B3PW91-lanl2dz方法计算了两种模型的拉曼频移,通过与实验结果比较说明了哌啶分子主要通过N原子的孤对电子竖直吸附在粗糙银电极表面,而在银纳米颗粒修饰的银电极上则以平行吸附方式为主.
Surface-enhanced Raman spectra of piperidine molecules were obtained on the silver electrode and the silver nanoparticle modified silver electrode, respectively. There was a great difference between the SERS spectra of the piperidine and silver nanoparticles modified silver electrode , The analysis is that due to the different adsorption modes of piperidine on different substrates, two models of the adsorption of piperidine on the surface of silver particles are established. The Raman of the two models is calculated by DFT-B3PW91-lanl2dz method By comparing with the experimental results, it is shown that the piperidine molecule is mainly adsorbed on the surface of the roughened silver electrode mainly by the lone pair electrons of the N atom, while the parallel adsorption mode is adopted on the silver nanoparticle-modified silver electrode.