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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Slovenian Chemical Society
2018-06-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/3698 |