Abstract
The present work applies the density functional theory (DFT) to study the interactions between armchair (n,n) single walled carbon nanotubes (SWCNTs) and hydrogen halides confined along the nanotube axis and perpendicular to it. Calculations are performed using the CAM-B3LYP functional. According to the hydrogen halides orientation and the internal diameter of CNTs hollow space, HF, HCl, HBr and HI behave differently. The nanoconfinement alters the charge distribution and the dipolar moment. The encapsulated hydrogen fluoride (HF) molecule is stable along and perpendicular to the nanotubes (5,5) and (6,6) axis. The hydrogen chloride (HCl), hydrogen bromide (HBr) and hydrogen iodide (HI) form stable systems inside the nanotube (6,6) only at the perpendicular orientation. In addition, other phenomena are observed such as leaving the nanotube or decreasing the bond length of the molecule and even the creation of covalent bind between the guest molecule and the host nanotube.
Highlights
Single walled carbon nanotubes (SWCNTs) attract researchers’ interest since their discovery1 in industry and academy, thanks to their unique electrical and mechanical properties and their potential applications in several fields
The purpose of this paper is to study the interaction between polar molecules that are hydrogen halides and the interior of carbon nanotubes of different diameters
We carried out geometry optimizations for armchair (n,n) carbon nanotubes with n = 3,4, 5 and 6 with hydrogen fluoride (HF), hydrogen chloride (HCl), hydrogen bromide (HBr) and hydrogen iodide (HI) molecules inside using the density functional theory
Summary
Single walled carbon nanotubes (SWCNTs) attract researchers’ interest since their discovery in industry and academy, thanks to their unique electrical and mechanical properties and their potential applications in several fields. The greatest advantage of this SWCNTs is their hollow space which could confine numerous molecules in order to storage them or to contain chemical reactions.. The greatest advantage of this SWCNTs is their hollow space which could confine numerous molecules in order to storage them or to contain chemical reactions.7 They are used to remove heavy metals in wastewater treatment and in drug delivery.. Some differences have been detected on H2 behavior between its confinement in CNTs and their boron-nitrogen homologues.22 The latter molecule F2, even apolar in nature, introduced the lone pair effect. The purpose of this paper is to study the interaction between polar molecules that are hydrogen halides (hydrogen fluoride HF, hydrogen chloride HCl, hydrogen bromide HBr and hydrogen iodide HI) and the interior of carbon nanotubes of different diameters
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