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Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes

Fantuzzi, Felipe, Oliveira, Ricardo R., Henkes, Aline V., Rubayo-Soneira, Jesús, Nascimento, Marco A. C. (2019) Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes. Chemistry - A European Journal, 25 (20). pp. 5269-5279. ISSN 0947-6539. (doi:10.1002/chem.201805991) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:98562)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL:
https://doi.org/10.1002/chem.201805991

Abstract

Born–Oppenheimer molecular dynamics (BOMD) and periodic density functional theory (DFT) calculations have been applied for describing the mechanism of formation of lithium fluoride (LiF) nanotubes with cubic, hexagonal, octagonal, decagonal, dodecagonal, and tetradecagonal cross-sections. It has been shown that high energy structures, such as nanowires, nanorings, nanosheets, and nanopolyhedra are transient species for the formation of stable nanotubes. Unprecedented (LiF)n clusters (n≤12) were also identified, some of them lying less than 10 kcal mol−[1] above their respective global minima. Such findings indicate that stochastic synthetic techniques, such as laser ablation and chemical vapor deposition, should be combined with a template-driven procedure in order to generate the nanotubes with adequate efficiency. Apart from the stepwise growth of LiF units, the formation of nanotubes was also studied by rolling up a planar square sheet monolayer, which could be hypothetically produced from the exfoliation of the FCC crystal structure. It was shown that both pathways could lead to the formation of alkali halide nanotubes, a still unprecedented set of one-dimensional materials.

Item Type: Article
DOI/Identification number: 10.1002/chem.201805991
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
National Council for Scientific and Technological Development (https://ror.org/03swz6y49)
Alexander von Humboldt Foundation (https://ror.org/012kf4317)
Depositing User: Felipe Fantuzzi
Date Deposited: 30 Nov 2022 22:55 UTC
Last Modified: 04 Mar 2024 17:15 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/98562 (The current URI for this page, for reference purposes)

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