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Surface-enhanced Raman scattering of pyrazine at the junction between two Ag-20 nanoclusters

机译：吡嗪在两个Ag-20纳米团簇之间的交界处的表面增强拉曼散射

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摘要

In this work we present a detailed time-dependent density functional theory (TDDFT) investigation of the absorption and Raman spectra of a pyrazine molecule located at the junction between two Ag-20 clusters. Surface-enhanced Raman scattering enhancements of the order of 106 have been found for the junction system, which are similar to enhancements of 105 found for individual silver nanoparticles. Surprisingly, the chemical enhancement is found to account for as much as 105, suggesting that this mechanism might be more important than previously believed, in particular for nanoparticle aggregates. Moreover, TDDFT calculations suggest that unlike larger nanoparticles, the junction between small Ag20 tetrahedral clusters does not provide an electromagnetic "hot spot".
机译：在这项工作中，我们提出了详细的时变密度泛函理论（TDDFT），研究了位于两个Ag-20簇之间的交界处的吡嗪分子的吸收和拉曼光谱。对于接合系统，已发现表面增强的拉曼散射增强量约为106，与单个银纳米粒子的增强强度类似，为105。出乎意料的是，发现化学增强作用多达105，这表明该机理可能比以前认为的更为重要，特别是对于纳米粒子聚集体而言。此外，TDDFT计算表明，与较大的纳米颗粒不同，小的Ag20四面体簇之间的连接处不会提供电磁“热点”。

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