2015
Volume 15, Number 2, pp. 63-67
Theoretical study of the adsorption behaviour of 4-mercaptopyridine on silver nanoparticles
Mohammad Pousti, Mehran Abbaszadeh, Farhoush Kiani and Fardad Koohyar
Department of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
We have constructed models for 4-mercaptopyridine (4MP) absorbed on the surface of silver nanoparticles. Using density functional theory (DFT) calculations, the models were established over a wide range of pH, and each of them corresponds to an experimental result. The Raman vibrational wavenumbers of these models using DFT-B3LYP with DGDZVP were calculated; and they were compared with the experimental surface-enhanced Raman (SER) scattering spectrum. Analysing the comparison of the theoretical calculations and the experimental spectra, we found the actual configuration of 4MP on the surface of silver nanoparticles.
Keywords: computational chemistry, DFT-B3LYP calculations, Raman spectra, silver nanoparticles, 4-mercaptopyridine