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Authordc.contributor.authorOrellana, Walter
Authordc.contributor.authorPino Ríos, Ricardo
Authordc.contributor.authorYánez, Osvaldo
Authordc.contributor.authorVásquez Espinal, Alejandro
Authordc.contributor.authorPeccati, Francesca
Authordc.contributor.authorContreras García, Julia
Authordc.contributor.authorCárdenas, Carlos
Authordc.contributor.authorTiznado, William
Admission datedc.date.accessioned2022-04-25T19:15:44Z
Available datedc.date.available2022-04-25T19:15:44Z
Publication datedc.date.issued2021
Cita de ítemdc.identifier.citationFrontiers in Chemistry November 2021 Volume 9 Article 767421es_ES
Identifierdc.identifier.other10.3389/fchem.2021.767421
Identifierdc.identifier.urihttps://repositorio.uchile.cl/handle/2250/185101
Abstractdc.description.abstractWe computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW 1 ∞[Li6Si5], combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The 1 ∞[Li6Si5]@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.es_ES
Patrocinadordc.description.sponsorshipNational Agency for Research and Development ECOS170045 Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT) CONICYT FONDECYT 1211128 1181121 1170480 3180119 ANID/PIA ACT192144 Universidad de Chile ECM-02 Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT) CONICYT PIA/BASAL CEDENNA AFB180001es_ES
Lenguagedc.language.isoenes_ES
Publisherdc.publisherFrontiers Mediaes_ES
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 United States*
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/us/*
Sourcedc.sourceFrontiers in Chemistryes_ES
Keywordsdc.subjectNanowirees_ES
Keywordsdc.subjectDensity functional theoryes_ES
Keywordsdc.subjectSilicon-lithium clusterses_ES
Keywordsdc.subjectCarbon nanotubees_ES
Keywordsdc.subjectMetallic characteres_ES
Títulodc.titleCluster assembled silicon-lithium nanostructures: a nanowire confined inside a carbon nanotubees_ES
Document typedc.typeArtículo de revistaes_ES
dc.description.versiondc.description.versionVersión publicada - versión final del editores_ES
dcterms.accessRightsdcterms.accessRightsAcceso abiertoes_ES
Catalogueruchile.catalogadorcrbes_ES
Indexationuchile.indexArtículo de publícación WoSes_ES


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Attribution-NonCommercial-NoDerivs 3.0 United States
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 United States