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Open AccessArticle

A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles

Andalucía Tech, Unidad Asociada IEM-CSIC, Departamento de química Física, Facultad de Ciencias, Universidad de Málaga, 29071 Málaga, Spain
Present Address: Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, F-75005 Paris, France
Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125 Modena, Italy
Department of Chemistry “Ugo Schiff”, University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(9), 1211;
Received: 24 July 2019 / Revised: 19 August 2019 / Accepted: 25 August 2019 / Published: 28 August 2019
(This article belongs to the Special Issue Computational and Spectroscopic Studies on Metal Nanoparticles)
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–4CNPy surface complex with a single silver cation or with a neutral dimer (Ag+–4CNPy, Ag2–4CNPy), 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. View Full-Text
Keywords: SERS; silver sol; metal nanoparticles; DFT calculations; 4-cyanopyridine SERS; silver sol; metal nanoparticles; DFT calculations; 4-cyanopyridine
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MDPI and ACS Style

López-Tocón, I.; Valdivia, S.; Soto, J.; Otero, J.C.; Muniz-Miranda, F.; Menziani, M.C.; Muniz-Miranda, M. A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles. Nanomaterials 2019, 9, 1211.

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