Surface-enhanced Raman scattering (SERS) occurs for molecules at the surface of metals due to near-field effects from the plasmon excitation.   For investigating SERS, we have developed a discrete interaction model/quantum mechanical (DIM/QM) method, which treats the metal nanoparticle atomistically using classical electrodynamics coupled with a time-dependent density functional theory (TD-DFT) description of the molecule.  We present our recent advances using DIM/QM, simulating the optical properties of molecules (such as SERS) interacting with silver nanoparticles composed of greater than 100,000 atoms.  Using DIM/QM, we demonstrate the importance of including the nanoparticle's local electric field and field gradient when simulating SERS, as well as accounting for the explicit structure of the nanoparticle.

Simulating surface-enhanced Raman scattering with a discrete interaction model/quantum mechanical method

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.