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

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 (Ag 2 O) as the model surface can quantitatively improve the accuracy of simulated SERS. For simulation of SERS on silver nanoparticles, Ag 2 O can provide a more accurate result than standard model surfaces such as Ag + , Ag, Ag 4 + and Ag 4 .