哌啶分子在两种不同银电极上吸附行为的实验和理论研究

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。

Experimental and Theoretical Studies of Piperidine Adsorption on

The surface enhanced Raman scattering (SERS) spectra of piperidine on roughened silver electrode and roughened silver electrode modified with silver nanoparticles were studied. The SERS spectra on the two silver electrodes are different. We deduced that this is due to the different adsorbed behaviours of piperidine on the two electrodes. Two models of piperidine adsorbed on the surface of the silver nanoparticles were built, and DFT-B3P W91/LanL2dz was applied to calculate the Raman frequencies. It is proved that the piperidine is perpendicularly standing on the roughened silver electrode surface though its lone-electron pair, but on the silver nanoparticles modified silver electrode the piperidine molecular lies flat on the silver surface.