title: SERS and DFT study of copper surfaces coated with corrosion inhibitor.
abstract: Azole derivatives are common inhibitors of copper corrosion due to the chemical adsorption occurring on the metal surface that gives rise to a protective film. In particular, 1,2,4-triazole performs comparable to benzotriazole, which is much more widely used, but is by no means an environmentally friendly agent. In this study, we have analyzed the adsorption of 1,2,4-triazole on copper by taking advantage of the surface-enhanced Raman scattering (SERS) effect, which highlights the vibrational features of organic ligand monolayers adhering to rough surfaces of some metals such as gold, silver and copper. To ensure the necessary SERS activation, a roughening procedure was implemented on the copper substrates, resulting in nanoscale surface structures, as evidenced by microscopic investigation. To obtain sufficient information on the molecule-metal interaction and the formation of an anticorrosive thin film, the SERS spectra were interpreted with the aid of theoretical calculations based on the density functional theory (DFT) approach.
authors: Department of Chemistry "Ugo Schiff", University of Florence, Via Lastruccia 3, 50019 Sesto Fiorentino, Italy.
authors: Maurizio
authors: M
authors: Muniz-Miranda
authors: Department of Chemistry and Geology, University of Modena and Reggio Emilia, Via Campi 183, 41125 Modena, Italy.
authors: Francesco
authors: F
authors: Muniz-Miranda
authors: Department of Chemistry "Ugo Schiff", University of Florence, Via Lastruccia 3, 50019 Sesto Fiorentino, Italy.
authors: Stefano
authors: S
authors: Caporali
keywords: 1,2,4-triazole; DFT; SERS; copper corrosion; inhibitor film