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A study on adsorption of acetonitrile on gold nanorods by non-resonant Raman measurements and density functional theory calculations

Adsorption of acetonitrile (Ac) molecules on gold (Au) nanorods has been investigated by Raman spectroscopic measurements and density functional theory (DFT) calculations. DFT calculations provide a valuable insight into the underlying structure of the metal–molecule complex. From the best agreement between the observed and the calculated Raman frequencies and also from other spectroscopic observations, we propose that Ac molecules interact with Au nanorods and form an [Ac+2Au]0-like complex on the surface of nanostructures. The environmental effect has also been taken into consideration to explain the Raman activity of the complex.