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http://hdl.handle.net/10261/208162
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | López-Tocón, Isabel | - |
dc.contributor.author | Valdivia, S. | - |
dc.contributor.author | Soto, Juan | - |
dc.contributor.author | Otero, Juan C. | - |
dc.contributor.author | Muniz-Miranda, F. | - |
dc.contributor.author | Menziani, M.C. | - |
dc.contributor.author | Muniz-Miranda, M. | - |
dc.date.accessioned | 2020-04-18T14:02:29Z | - |
dc.date.available | 2020-04-18T14:02:29Z | - |
dc.date.issued | 2019-08-28 | - |
dc.identifier | doi: 10.3390/nano9091211 | - |
dc.identifier | issn: 2079-4991 | - |
dc.identifier.citation | Nanomaterials 9: 1211 (2019) | - |
dc.identifier.uri | http://hdl.handle.net/10261/208162 | - |
dc.description | 12 pags., 2 figs., 2 tabs. -- Open Access funded by Creative Commons Atribution Licence 4.0 | - |
dc.description.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–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. | - |
dc.description.sponsorship | The authors thank financial support from Spanish Ministerio de Economía y Competitividad (EU-FEDER Proyect CTQ2015-65816-R). F.M.M. thanks Italian Ministero dell’Istruzione, dell’Universita e della Ricerca (MIUR) for the Grant RBFR1248UI_002 | - |
dc.language | eng | - |
dc.publisher | Multidisciplinary Digital Publishing Institute | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2015-65816-R | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.subject | SERS | - |
dc.subject | Silver sol | - |
dc.subject | Metal nanoparticles | - |
dc.subject | DFT calculations | - |
dc.subject | 4-cyanopyridine | - |
dc.title | A DFT approach to the surface-enhanced raman scattering of 4-cyanopyridine adsorbed on silver nanoparticles | - |
dc.type | artículo | - |
dc.identifier.doi | 10.3390/nano9091211 | - |
dc.relation.publisherversion | http://dx.doi.org/10.3390/nano9091211 | - |
dc.date.updated | 2020-04-18T14:02:30Z | - |
dc.rights.license | http://creativecommons.org/licenses/by/4.0/ | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Ministero dell'Istruzione, dell'Università e della Ricerca | - |
dc.contributor.funder | SCOAP | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003407 | es_ES |
dc.identifier.pmid | 31466241 | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
item.cerifentitytype | Publications | - |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
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Fichero | Descripción | Tamaño | Formato | |
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A DFT Approach.pdf | 652,24 kB | Adobe PDF | Visualizar/Abrir | |
nanomaterials-09-01211-s001.pdf | 1,04 MB | Adobe PDF | Visualizar/Abrir |
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