By Indirections find directions out: Utilizing SERS to deduce molecular structure at metallic surfaces

18^th International Conference on Pure and Applied Chemistry

August 31- September 01, 2018 | Toronto, Canada

Mark Ratner

Northwestern University, Illinois

Posters & Accepted Abstracts: Med Chem (Los Angeles)

Abstract :

Surface-enhanced Raman spectroscopy (SERS) probes the adsorbates at the plasmonic substrate and offers high sensitivity with molecular identification capabilities. In this study, we present a refined methodology concerning the supporting substrate in the computation of the Raman spectra. The supporting substrate is taken into account by employing a periodic slab model when doing the geometry optimization and normal mode analysis. We find that the interaction with the surface induces internal distortion in the molecule. The distortion leads to spectral shifts in the computed Raman spectrum. By comparing a low-temperature surfaceenhanced Raman spectroscopy (LT-SERS) experiment of rhodamine 6G (R6G) with the computed Raman spectra for a series of adsorption geometries, we found that the binding state captured in the experiment tends to possess the least internal distortion. In this way, we demonstrate that using computations, we can deduce the molecular structure and geometry of the molecule.

Biography :

E-mail: ratner@northwestern.edu