The goal of this research was to determine the optimum geometry for clusters of simple amino acids � glycine and alanine � in order to produce simulated infrared and Raman spectra. Simulated spectra were compared to experimental data obtained from the molecules. Experimental data was obtained by means of Surface-enhanced vibrational spectroscopy studies including experiments of surface-enhanced infrared absorption (SIERA) and Surface-enhanced Raman spectroscopy (SERS) of amino acids thin films on silver and gold substrates. Enhancement from these substrates arises due to the nanostructures at the surface of the substrate. Absorption Transmission Reflectance (ATR) spectra of the amino acids were also accumulated and compared to the theoretical spectra.

DFT simulations of glycine and alanine clusters

245th National Meeting (2013)

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