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A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles
- Source :
- Nanomaterials, Vol 9, Iss 9, p 1211 (2019), Nanomaterials, Volume 9, Issue 9, Digital.CSIC. Repositorio Institucional del CSIC, instname
- Publication Year :
- 2019
- Publisher :
- MDPI AG, 2019.
-
Abstract
- A 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&ndash<br />4CNPy surface complex with a single silver cation or with a neutral dimer (Ag+&ndash<br />4CNPy, Ag2&ndash<br />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.
- Subjects :
- inorganic chemicals
Materials science
Nitrile
General Chemical Engineering
Dimer
Physics::Optics
Metal nanoparticles
DFT calculations
Silver sol
Article
Silver nanoparticle
4-cyanopyridine
SERS
lcsh:Chemistry
chemistry.chemical_compound
symbols.namesake
Adsorption
Physics::Atomic and Molecular Clusters
General Materials Science
metal nanoparticles
silver sol
Plasmonic nanoparticles
chemistry
lcsh:QD1-999
symbols
Physical chemistry
Density functional theory
Raman spectroscopy
Raman scattering
Subjects
Details
- Language :
- English
- ISSN :
- 20794991
- Volume :
- 9
- Issue :
- 9
- Database :
- OpenAIRE
- Journal :
- Nanomaterials
- Accession number :
- edsair.doi.dedup.....e8c68090212e9f011e82709226f25e0e