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A DFT approach to the surface-enhanced raman scattering of 4-cyanopyridine adsorbed on silver nanoparticles

AuthorsLópez-Tocón, I.; Valdivia, S.; Soto, Juan; Otero, Juan C.; Muniz-Miranda, F.; Menziani, M.C.; Muniz-Miranda, M.
Silver sol
Metal nanoparticles
DFT calculations
Issue Date28-Aug-2019
PublisherMultidisciplinary Digital Publishing Institute
CitationNanomaterials 9: 1211 (2019)
AbstractA Surface-Enhanced Raman Scattering (SERS) spectrum of 4-cyanopyridine (4CNPy) was recorded on silver plasmonic nanoparticles and analyzed by using Density Functional Theory (DFT) calculations. Two simple molecular models of the metal–4CNPy surface complex with a single silver cation or with a neutral dimer (Ag –4CNPy, Ag –4CNPy), linked through the two possible interacting sites of 4CNPy (aromatic nitrogen, N, and nitrile group, CN), were considered. The calculated vibrational wavenumbers and intensities of the adsorbate and the isolated species are compared with the experimental Raman and SERS results. The analysis of the DFT predictions and the experimental data indicates that 4CNPy adsorbs preferentially on neutral/charged active sites of the silver nanoparticles through the nitrogen atom of the aromatic ring with a perpendicular orientation.
Description12 pags., 2 figs., 2 tabs. -- Open Access funded by Creative Commons Atribution Licence 4.0
Publisher version (URL)http://dx.doi.org/10.3390/nano9091211
Identifiersdoi: 10.3390/nano9091211
issn: 2079-4991
Appears in Collections:(CFMAC-IEM) Artículos
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