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

Walter Orellana, Ricardo Pino-Rios, Osvaldo Yañez, Alejandro Vásquez-Espinal, Francesca Peccati, Julia Contreras-García, Carlos Cardenas, William Tiznado

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


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.

Original languageEnglish
Article number767421
JournalFrontiers in Chemistry
Publication statusPublished - 12 Nov 2021


  • carbon nanotube
  • density functional theory
  • metallic character
  • nanowire
  • silicon-lithium clusters

ASJC Scopus subject areas

  • General Chemistry


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