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Article Dans Une Revue Frontiers in Chemistry Année : 2021

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

Résumé

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li 12 Si 9 Zintl phase exhibits the NW 1 ∞ [Li 6 Si 5 ], combined with Y-shaped Si 4 structures. Interestingly, this NW could be assembled from the stacking of the Li 6 Si 5 aromatic cluster. The 1 ∞ [Li 6 Si 5 ]@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 Li 12 Si 9 solid phase, i.e., metallic character, concerning the perturbation provided by their environment in the Li 12 Si 7 compound.

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Chimie
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Origine : Publication financée par une institution

Dates et versions

hal-03469297 , version 1 (07-12-2021)

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Walter Orellana, Ricardo Pino-Rios, Osvaldo Yañez, Alejandro Vásquez-Espinal, Francesca Peccati, et al.. Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube. Frontiers in Chemistry, 2021, 9, ⟨10.3389/fchem.2021.767421⟩. ⟨hal-03469297⟩
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