Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis
In this work, the structural, electronic, and optical stability properties of the chitosan monomer (M-Ch) and atomic silver complex are reported, as well as a unitary cell of a silver cluster in the gas phase and acetic acid. The generalized gradient approximation HSEh1PBE/def2-TZVPP50 results estab...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-08-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/15/5809 |
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| author | Alejandro Rodríguez-Juárez Veronica Carmona-Álvarez Fernando Díaz-Monge Ernesto Chigo-Anota Orlando Zaca-Moran |
| author_facet | Alejandro Rodríguez-Juárez Veronica Carmona-Álvarez Fernando Díaz-Monge Ernesto Chigo-Anota Orlando Zaca-Moran |
| author_sort | Alejandro Rodríguez-Juárez |
| collection | DOAJ |
| description | In this work, the structural, electronic, and optical stability properties of the chitosan monomer (M-Ch) and atomic silver complex are reported, as well as a unitary cell of a silver cluster in the gas phase and acetic acid. The generalized gradient approximation HSEh1PBE/def2-TZVPP50 results established the structures’ anionic charge (Q = −1|e|) and the doublet state (M = 2). The high cohesive energy indicates structural stability, and the quantum-mechanical descriptors show a high polarity and low chemical reactivity. Also, the quantum-mechanical descriptors present a low work function that shows the structures are suitable for applications in light-emitting diodes. Finally, the electronic behavior observed by the |HOMO-LUMO| gap energy changes depending on the atomic silver incorporated into the complex. |
| first_indexed | 2024-03-11T00:20:17Z |
| format | Article |
| id | doaj.art-2e5093f8337f4c2faa43b5663b05776c |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T00:20:17Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-2e5093f8337f4c2faa43b5663b05776c2023-11-18T23:19:10ZengMDPI AGMolecules1420-30492023-08-012815580910.3390/molecules28155809Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico AnalysisAlejandro Rodríguez-Juárez0Veronica Carmona-Álvarez1Fernando Díaz-Monge2Ernesto Chigo-Anota3Orlando Zaca-Moran4Tecnológico Nacional de México, ITS-Tlaxco, Predio Cristo Rey Ex-Hacienda de Xalostoc Carretera Apizaco-Tlaxco Km. 16.8, Centro, Tlaxco 90250, MexicoTecnológico Nacional de México, ITS-Tlaxco, Predio Cristo Rey Ex-Hacienda de Xalostoc Carretera Apizaco-Tlaxco Km. 16.8, Centro, Tlaxco 90250, MexicoTecnológico Nacional de México, ITS-Tlaxco, Predio Cristo Rey Ex-Hacienda de Xalostoc Carretera Apizaco-Tlaxco Km. 16.8, Centro, Tlaxco 90250, MexicoFacultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Ciudad Universitaria, San Manuel, Puebla 72570, MexicoInstituto Politécnico Nacional, Centro de Investigación en Biotecnología Aplicada, Ex-Hacienda de San Juan Molino, Km 1.5 de la Carretera Estatal Santa Inés Tecuexcomac-Tepetitla, Tepetitla 90700, MexicoIn this work, the structural, electronic, and optical stability properties of the chitosan monomer (M-Ch) and atomic silver complex are reported, as well as a unitary cell of a silver cluster in the gas phase and acetic acid. The generalized gradient approximation HSEh1PBE/def2-TZVPP50 results established the structures’ anionic charge (Q = −1|e|) and the doublet state (M = 2). The high cohesive energy indicates structural stability, and the quantum-mechanical descriptors show a high polarity and low chemical reactivity. Also, the quantum-mechanical descriptors present a low work function that shows the structures are suitable for applications in light-emitting diodes. Finally, the electronic behavior observed by the |HOMO-LUMO| gap energy changes depending on the atomic silver incorporated into the complex.https://www.mdpi.com/1420-3049/28/15/5809chitosansilverDFT theoryelectronic properties |
| spellingShingle | Alejandro Rodríguez-Juárez Veronica Carmona-Álvarez Fernando Díaz-Monge Ernesto Chigo-Anota Orlando Zaca-Moran Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis Molecules chitosan silver DFT theory electronic properties |
| title | Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis |
| title_full | Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis |
| title_fullStr | Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis |
| title_full_unstemmed | Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis |
| title_short | Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis |
| title_sort | understanding of the effect of the adsorption of atom and cluster silver on chitosan an in silico analysis |
| topic | chitosan silver DFT theory electronic properties |
| url | https://www.mdpi.com/1420-3049/28/15/5809 |
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