Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-03-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/11/4/860 |
| _version_ | 1797539734126329856 |
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| author | Cristina Gellini Marina Macchiagodena Marco Pagliai |
| author_facet | Cristina Gellini Marina Macchiagodena Marco Pagliai |
| author_sort | Cristina Gellini |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T12:50:03Z |
| format | Article |
| id | doaj.art-24b353f71aa7438a969d5e1d19a5a960 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T12:50:03Z |
| publishDate | 2021-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-24b353f71aa7438a969d5e1d19a5a9602023-11-21T13:06:17ZengMDPI AGNanomaterials2079-49912021-03-0111486010.3390/nano11040860Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic StudyCristina Gellini0Marina Macchiagodena1Marco Pagliai2Dipartimento di Chimica “Ugo Schiff”, Università degli Studi di Firenze, via della Lastruccia 3–13, 50019 Sesto Fiorentino, ItalyDipartimento di Chimica “Ugo Schiff”, Università degli Studi di Firenze, via della Lastruccia 3–13, 50019 Sesto Fiorentino, ItalyDipartimento di Chimica “Ugo Schiff”, Università degli Studi di Firenze, via della Lastruccia 3–13, 50019 Sesto Fiorentino, ItalyThe 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.https://www.mdpi.com/2079-4991/11/4/860alizarinRaman spectroscopySERSsilver nanoparticlesDFT calculations |
| spellingShingle | Cristina Gellini Marina Macchiagodena Marco Pagliai Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study Nanomaterials alizarin Raman spectroscopy SERS silver nanoparticles DFT calculations |
| title | Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study |
| title_full | Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study |
| title_fullStr | Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study |
| title_full_unstemmed | Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study |
| title_short | Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study |
| title_sort | adsorption geometry of alizarin on silver nanoparticles a computational and spectroscopic study |
| topic | alizarin Raman spectroscopy SERS silver nanoparticles DFT calculations |
| url | https://www.mdpi.com/2079-4991/11/4/860 |
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