Resonance Raman enhancement of pyridine on Ag clusters

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• 作者：John Gaff ; Stefan Franzen ; ^{Stefan_Franzen@ncsu.edu}
• 关键词：Surface-enhanced Raman spectroscopy ; Charge transfer ; Adsorption ; Nanoparticle ; Time correlator
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：13 March, 2012
• 卷：397
• 期：Complete
• 页码：34-41
• 文件大小：578 K

摘要

Calculation of the dimensionless excited state displacements (ESD) using density functional theory (DFT) was used to estimate the resonance Raman cross sections of pyridine on Ag clusters using the time-correlator formalism. The model systems studied are supermolecules consisting of Ag clusters with bound pyridine, Pyr(Ag)_n (n = 2, 4, 8, 14 and 20). It was found that structural changes in pyridine observed in the ESD for all five Pyr(Ag)_n supermolecular clusters were essentially equivalent, and similar to those observed for the strongly allowed 168 nm transition of free pyridine. Enhancements of 鈭?0³-10⁶, were calculated for all Pyr(Ag)_n, which is comparable to the overall surface enhanced Raman spectroscopy (SERS) effect in studies of pyridine on Ag, suggesting that resonance Raman may be a significant contributor to the effect.