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 10 6 have been found for the junction system, which are similar to enhancements of 10 5 found for individual silver nanoparticles. Surprisingly, the chemical enhancement is found to account for as much as 10 5, 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 Ag 20 tetrahedral clusters does not provide an electromagnetic "hot spot".
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering