Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Gtari, Wiem Felah; Tangour, Bahoueddine

doi:10.17344/acsi.2017.3698

Cited by 6 publications

(2 citation statements)

References 37 publications

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“…It was also established that the encapsulation of hydrocarbons in nanotubes is energetically profitable [66]. In the case of armchair (n,n) single-walled carbon nanotubes (SWCNTs) and encapsulated hydrohalogens, the final orientation of the confined molecule depends on the internal diameter of the SWCNT's hollow space and the halogen's nature (F, Cl, Br, I) [67].…”

Section: Introductionmentioning

confidence: 99%

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Кузнецов

2020

Molecules

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Over the past three decades, carbon nanotubes and fullerenes have become remarkable objects for starting the implementation of new models and technologies in different branches of science. To a great extent, this is defined by the unique electronic and spatial properties of nanocavities due to the ramified π-electron systems. This provides an opportunity for the formation of endohedral complexes containing non-covalently bonded atoms or molecules inside fullerenes and nanotubes. The guest species are exposed to the force field of the nanocavity, which can be described as a combination of electronic and steric requirements. Its action significantly changes conformational properties of even relatively simple molecules, including ethane and its analogs, as well as compounds with C−O, C−S, B−B, B−O, B−N, N−N, Al−Al, Si−Si and Ge−Ge bonds. Besides that, the cavity of the host molecule dramatically alters the stereochemical characteristics of cyclic and heterocyclic systems, affects the energy of pyramidal nitrogen inversion in amines, changes the relative stability of cis and trans isomers and, in the case of chiral nanotubes, strongly influences the properties of R- and S-enantiomers. The present review aims at primary compilation of such unusual stereochemical effects and initial evaluation of the nature of the force field inside nanotubes and fullerenes.

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Section: Introductionmentioning

confidence: 99%

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Кузнецов

2020

Molecules

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“…Поэтому цепочки (FH) ∞ могут быть легко помещены внутрь открытых УНТ и образовывать там устойчивые структуры. Хранение фтороводорода внутри нанотрубок может позволить избежать проблем, связанных с его высокой токсичностью [14].…”

Section: • • • O−h • • • O−h • • • O−h • • • выполняют роль протонных "unclassified

Структура И Динамика Цепочек Водородных Связей Молекул Фтористого Водорода Внутри Углеродных Нанотрубок

Савин¹,

Савина²

2020

Физика Твердого Тела

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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.

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