scholarly journals Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study

Nanomaterials ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 860
Author(s):  
Cristina Gellini ◽  
Marina Macchiagodena ◽  
Marco Pagliai
Keyword(s):  
Silver Nanoparticles ◽  
Density Functional ◽  
Correct Interpretation ◽  
Functional Theory ◽  
Charged Species ◽  
Surface Enhanced ◽  
Silver Substrate ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering ◽  
Adsorption Geometry

The knowledge of the adsorption geometry of an analyte on a metal substrate employed in surface enhanced Raman scattering (SERS) spectroscopy is important information for the correct interpretation of experimental data. The adsorption geometry of alizarin on silver nanoparticles was studied through ab initio calculations in the framework of density functional theory (DFT) by modeling alizarin taking into account all the different charged species present in solution as a function of pH. The calculations allowed a faithful reproduction of the measured SERS spectra and to elucidate the adsorption geometry of this dye on the silver substrate.

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

Nanomaterials ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 1211 ◽  
Author(s):  
Isabel López-Tocón ◽  
Samuel Valdivia ◽  
Juan Soto ◽  
Juan Carlos Otero ◽  
Francesco Muniz-Miranda ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Raman Scattering ◽  
Active Sites ◽  
Density Functional ◽  
Surface Enhanced Raman Scattering ◽  
Sers Spectrum ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

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.

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