The chemisorption of 1,3,4-oxadiazole-2-thiol (ODT) on gold nanorods has been investigated by using surface-enhanced Raman spectroscopy (SERS) and density functional theory (DFT). Although most of the SERS spectra have remarkable similarity to the normal Raman spectra of the pure analyte, the adsorption of ODT on a gold surface leads to a drastic change in its Raman spectrum and distinct vibrational features are obtained with gold nanorods and spherical nanoparticles. Simulated Raman spectra for hybrid systems that consist of an oxadiazole moiety coordinated to a Au20 gold cluster provided valuable information about the coordination mode and enabled us to assign vibration modes.
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