Rodríguez-Juárez Alejandro, Carmona-Álvarez Veronica, Díaz-Monge Fernando, Chigo-Anota Ernesto, Zaca-Moran Orlando
Tecnológico Nacional de México, ITS-Tlaxco, Predio Cristo Rey Ex-Hacienda de Xalostoc Carretera Apizaco-Tlaxco Km. 16.8, Centro, Tlaxco 90250, Mexico.
Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Ciudad Universitaria, San Manuel, Puebla 72570, Mexico.
Molecules. 2023 Aug 1;28(15):5809. doi: 10.3390/molecules28155809.
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.
在本工作中，报道了壳聚糖单体（M-Ch）与原子银络合物的结构、电子和光学稳定性性质，以及气相中银簇与乙酸的一个晶胞。广义梯度近似HSEh1PBE/def2-TZVPP50计算结果确定了结构的阴离子电荷（Q = -1|e|）和二重态（M = 2）。高内聚能表明结构稳定，量子力学描述符显示出高极性和低化学反应活性。此外，量子力学描述符呈现出低功函数，表明这些结构适用于发光二极管应用。最后，由|HOMO-LUMO|能隙能量变化观察到的电子行为取决于掺入络合物中的原子银。
