Theoretical Procedure for Precise Evaluation of Chemical Enhancement in Molecular Surface-Enhanced Raman Scattering.

ABSTRACT: The enhancement of the molecular Raman signal in plasmon-assisted surface-enhanced Raman scattering (SERS) results from electromagnetic and chemical mechanisms, the latter determined to a large extent by the chemical interaction between the molecules and the hosting plasmonic nanoparticles. A precise quantification of the chemical mechanism in SERS based on quantum chemistry calculations is often challenging due to the interplay between the chemical and electromagnetic effects. Based on an atomistic description of the SERS signal, which includes the effect of strong field inhomogeneities, we introduce a comprehensive approach to evaluate the chemical enhancement in SERS, which conveniently removes the electromagnetic contribution inherent to any quantum calculation of the Raman polarizatio

SUBMITTER: Boto RA 

PROVIDER: S-EPMC11533722 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature