Open AccessСтруктура и динамика цепочек водородных связей молекул фтористого водорода внутри углеродных нанотрубок
Author(s) -
А.В. Савин,
О.И. Савина
Publication year - 2020
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2020.11.50077.076
Subject(s) - zigzag , hydrogen bond , molecule , carbon nanotube , chirality (physics) , materials science , nanotube , hydrogen , crystallography , proton , chain (unit) , nanotechnology , chemical physics , chemistry , organic chemistry , chiral symmetry , physics , geometry , mathematics , quantum mechanics , astronomy , quark , nambu–jona lasinio model
Using the method of molecular dynamics, it was shown that hydrogen fluoride molecules inside single-wall carbon nanotubes with a diameter D<0.85 nm form flat zigzag chains of hydrogen bonds F–H∙ ∙ ∙F–H∙ ∙ ∙F–H∙ ∙ ∙ . The chains structurally closest to the chain of hydrogen bonds of hydroxyl groups OH form hydrogen fluoride molecules inside nanotubes with a chirality index (6,6) and (10,0). In such open nanotubes with narrowed edges, hydrogen bond chains (FH) _N can completely fill their internal cavity forming a structure that is resistant to thermal fluctuations in a wide temperature range. The chains can have stationary orientation defects localized on 3-4 chain links separating parts of the chain having the opposite directions of FH molecules. The molecular complexes (FH)_N∈CNT(6,6) and (FH)_N∈CNT(10,0) can play the role of proton-conducting nanowires, in which the outer nanotube serves as a external winding (insulation) that protects and stabilizes the inner proton-conducting chain (FH)_N.