Структура и динамика цепочек водородных связей молекул фтористого водорода внутри углеродных нанотрубок

Abstract

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.