It is by now well known that metal nanoparticles can strongly affect the response properties of molecules, which is explored in techniques like plasmon resonance sensing, surface-enhanced Ramanscattering (SERS) and metal-enhanced fluorescence. Here we will describe a discrete interaction model/quantum mechanics (DIM/QM) method that represents the nanoparticle atomistically, thus accountingfor the local environment of the nanoparticle surface on the optical properties of the adsorbed molecule. Using this DIM/QM method we will present results highlighting the size and absorption site dependence of SERS. The results will provide a bridge between fully first-principles results obtained for small metal cluster and experimental results obtained for large metal nanoparticles.

Hybrid approach to simulate plasmon enhanced spectroscopy

243rd National Meeting (2012)

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