Abstract
Adsorption of acetonitrile (Ac) molecules on gold (Au) nanorods has been investigatedby Raman spectroscopic measurements and density functional theory (DFT)calculations. DFT calculations provide a valuable insight into the underlyingstructure of the metal–molecule complex. From the best agreement between theobserved and the calculated Raman frequencies and also from other spectroscopicobservations, 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 beentaken into consideration to explain the Raman activity of the complex.
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