Understanding of the Effect of the Adsorption of Atom and Cluster Silver on Chitosan: An In Silico Analysis
2023
Alejandro Rodríguez-Juárez | Veronica Carmona-Álvarez | Fernando Díaz-Monge | Ernesto Chigo-Anota | Orlando Zaca-Moran
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&rsquo: anionic charge (Q = &minus: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.
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