Interaction of HF, HBr, HCl and HI molecules with carbon nanotubes

Interaction of HF, HBr, HCl and HI molecules with carbon nanotubes

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...

Full description

Bibliographic Details
Main Authors: Wiem Felah Gtari, Bahoueddine Tangour
Format: Article
Language:English
Published: Slovenian Chemical Society 2018-06-01
Series:Acta Chimica Slovenica
Subjects:
Carbon nanotubes
hydrogen halides storage
confinement energy
van der Waals interactions
Mulliken analysis population
DFT/CAM-B3LYP.
Online Access:https://journals.matheo.si/index.php/ACSi/article/view/3698

Internet

https://journals.matheo.si/index.php/ACSi/article/view/3698

Similar Items