| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394486 | Computational and Theoretical Chemistry | 2012 | 5 Pages |
Abstract
⺠Chemisorption of hydrogen atoms on the sidewalls of armchair SWCNTs with SW defect has been performed. ⺠The influence of tube diameter on the reaction energies and the reactivity of hydrogen chemisorption SWCNTs has been explored. ⺠Endohedral adsorption is energetically more favorable than exohedral adsorption for larger diameter (7, 7) and (8, 8) SWCNTs. ⺠The central CC bond of SW defect inside the (7, 7) and (8, 8) SWCNT sidewalls is more reactive than that in perfect sites.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ai-Dong Zhang, Dong-Lai Wang, Dong-Yan Hou,