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Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes
Author(s) -
Fantuzzi Felipe,
Oliveira Ricardo R.,
Henkes Aline V.,
RubayoSoneira Jesús,
Nascimento Marco Antonio Chaer
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201805991
Subject(s) - materials science , density functional theory , lithium fluoride , nanotube , lithium (medication) , molecular dynamics , nanotechnology , chemical physics , monolayer , exfoliation joint , nanostructure , nanowire , carbon nanotube , computational chemistry , chemistry , graphene , inorganic chemistry , medicine , endocrinology
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.