Silver oxide model surface improves computational simulation of surface-enhanced Raman spectroscopy on silver nanoparticles
Journal
Physical Chemistry Chemical Physics
Journal Volume
23
Journal Issue
29
Pages
15480-15484
Date Issued
2021
Author(s)
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 (Agx or Agx+) 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. This journal is ? the Owner Societies.
Subjects
Computation theory
Density functional theory
Light transmission
Molecules
Nanoparticles
Oxides
Raman spectroscopy
Silver nanoparticles
Silver oxides
Computational simulation
Model surface
Nanoparticle surface
Nucleobases
Silver surface
Surface enhanced Raman spectroscopy
Silver metallography
SDGs
Type
journal article