Artículo
Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
Fecha
2021-11Registro en:
Frontiers in Chemistry Volume 912 November 2021 Article number 767421
2296-2646
10.3389/fchem.2021.767421
Autor
Orellana, Walter
Pino-Rios, Ricardo
Yañez, Osvaldo
Vásquez Espinal, Alejandro
Peccati, Francesca
Contreras García, Julia
Cardenas, Carlos
Tiznado, William
Institución
Resumen
We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW (Formula presented.), combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The (Formula presented.) @CNT nanocomposite has been investigated with density functional theory (DFT), including molecular dynamics simulations and electronic structure calculations. We found that van der Waals interaction between Li’s and CNT’s walls is relevant for stabilizing this hybrid nanocomposite. This work suggests that nanostructured confinement (within CNTs) may be an alternative to stabilize this free NW, cleaning its properties regarding Li12Si9 solid phase, i.e., metallic character, concerning the perturbation provided by their environment in the Li12Si7 compound. Copyright © 2021 Orellana, Pino-Rios, Yañez, Vásquez-Espinal, Peccati, Contreras-García, Cardenas and Tiznado.