Silver oxide model surface improves computational simulation of surface-enhanced Raman spectroscopy on silver nanoparticles

Abstract

Surface-enhanced Raman spectroscopy (SERS) coupled with density functional theory (DFT) computations can characterise the adsorption orientation of a molecule on a nanoparticle surface. When using DFT to simulate SERS on a silver surface, one typically employs an atom (Ag), ion (Ag⁺), or cluster (Ag_x or Ag_x⁺) as the model surface. Here, by examining the nucleobase 2,6-diaminopurine (2,6-DAP) and then generalising our strategy to three other molecules, we show that employing silver oxide (Ag₂O) as the model surface can quantitatively improve the accuracy of simulated SERS.