Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The [Li6...

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Autores principales:	Walter Orellana, Ricardo Pino-Rios, Osvaldo Yañez, Alejandro Vásquez-Espinal, Francesca Peccati, Julia Contreras-García, Carlos Cardenas, William Tiznado
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	nanowire density functional theory silicon-lithium clusters carbon nanotube metallic character Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/0135f35894d945bca87da2d19f5ea79b
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spelling	oai:doaj.org-article:0135f35894d945bca87da2d19f5ea79b2021-11-12T06:24:04ZCluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube2296-264610.3389/fchem.2021.767421https://doaj.org/article/0135f35894d945bca87da2d19f5ea79b2021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.767421/fullhttps://doaj.org/toc/2296-2646We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The [Li6Si5]∞1@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.Walter OrellanaRicardo Pino-RiosOsvaldo YañezOsvaldo YañezAlejandro Vásquez-EspinalFrancesca PeccatiJulia Contreras-GarcíaCarlos CardenasCarlos CardenasWilliam TiznadoFrontiers Media S.A.articlenanowiredensity functional theorysilicon-lithium clusterscarbon nanotubemetallic characterChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	nanowire density functional theory silicon-lithium clusters carbon nanotube metallic character Chemistry QD1-999
spellingShingle	nanowire density functional theory silicon-lithium clusters carbon nanotube metallic character Chemistry QD1-999 Walter Orellana Ricardo Pino-Rios Osvaldo Yañez Osvaldo Yañez Alejandro Vásquez-Espinal Francesca Peccati Julia Contreras-García Carlos Cardenas Carlos Cardenas William Tiznado Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
description	We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The [Li6Si5]∞1@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.
format	article
author	Walter Orellana Ricardo Pino-Rios Osvaldo Yañez Osvaldo Yañez Alejandro Vásquez-Espinal Francesca Peccati Julia Contreras-García Carlos Cardenas Carlos Cardenas William Tiznado
author_facet	Walter Orellana Ricardo Pino-Rios Osvaldo Yañez Osvaldo Yañez Alejandro Vásquez-Espinal Francesca Peccati Julia Contreras-García Carlos Cardenas Carlos Cardenas William Tiznado
author_sort	Walter Orellana
title	Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
title_short	Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
title_full	Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
title_fullStr	Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
title_full_unstemmed	Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube
title_sort	cluster assembled silicon-lithium nanostructures: a nanowire confined inside a carbon nanotube
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/0135f35894d945bca87da2d19f5ea79b
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Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube

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