With its tunable properties, and relatively inexpensive production cost, silver nanostructures are being explored in a variety of technological applications such as catalysis, water treatment and molecular detection.  The effectiveness of the nanostructures in these applications depend on the ability of the molecules to interact with the silver.  Therefore, there is a need to understand the behavior of molecules on the silver nanostructure surface to gain insight into the selectivity of these silver nanomaterials for species of interest.   Here, we present our work elucidating the behavior of glycolic acid ethoxylate 4-tert-butylphenyl ether on citrate stabilized silver nanostructures by analyzing its surface-enhanced Raman scattering (SERS) signal in conjunction with density functional theory (DFT) calculations, and correlated spectral fitting using a DFT-polarizability tensor orientation approach. The results indicate that the phenyl moiety of the compound demonstrates an orientation that is tilted with respect to the nanostructure surface which shows a hindered p-electron network-surface interaction between the ring and nanostructure.<br/>

Investigating molecular interactions on silver nanostructures using density functional theory and surface-enhanced Raman scattering

255th National Meeting (2018)

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