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

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dc.contributor.authorOrellana, Walter
dc.contributor.authorPino-Rios, Ricardo
dc.contributor.authorYañez, Osvaldo
dc.contributor.authorVásquez Espinal, Alejandro
dc.contributor.authorPeccati, Francesca
dc.contributor.authorContreras García, Julia
dc.contributor.authorCardenas, Carlos
dc.contributor.authorTiznado, William
dc.date.accessioned2023-08-01T19:29:24Z
dc.date.available2023-08-01T19:29:24Z
dc.date.issued2021-11
dc.descriptionIndexación: Scopuses
dc.description.abstractWe 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.es
dc.description.urihttps://www.frontiersin.org/articles/10.3389/fchem.2021.767421/full
dc.identifier.citationFrontiers in Chemistry Volume 912 November 2021 Article number 767421es
dc.identifier.doi10.3389/fchem.2021.767421
dc.identifier.issn2296-2646
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/52145
dc.language.isoenes
dc.publisherFrontiers Media S.A.es
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectCarbon nanotubees
dc.subjectDensity functional theoryes
dc.subjectMetallic characteres
dc.subjectNanowirees
dc.subjectSilicon-lithium clusterses
dc.titleCluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotubees
dc.typeArtículoes
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