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CrossRef Open Access 2023 1 sitasi

Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis

Alejandro Rodríguez-Juárez Veronica Carmona-Álvarez Fernando Díaz-Monge Ernesto Chigo-Anota Orlando Zaca-Moran
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Abstrak

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.

Penulis (5)

A

Alejandro Rodríguez-Juárez

V

Veronica Carmona-Álvarez

F

Fernando Díaz-Monge

E

Ernesto Chigo-Anota

O

Orlando Zaca-Moran

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APA MLA BibTeX
Rodríguez-Juárez, A., Carmona-Álvarez, V., Díaz-Monge, F., Chigo-Anota, E., Zaca-Moran, O. (2023). Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis. https://doi.org/10.3390/molecules28155809

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Informasi Jurnal
Tahun Terbit
2023
Bahasa
en
Total Sitasi
1×
Sumber Database
CrossRef
DOI
10.3390/molecules28155809
Akses
Open Access ✓