Diffusion of small hydrocarbon radicals on the outer wall of a carbon nanotube
โ Scribed by H.Y. He; B.C. Pan
- Book ID
- 104084841
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 860 KB
- Volume
- 40
- Category
- Article
- ISSN
- 1386-9477
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โฆ Synopsis
The diffusing behaviors of small hydrocarbon radicals (-CH, 2CH 2 and 2CH 3 ) on the outer wall of a รฐ9; 0ร carbon nanotube have been investigated by performing the tight-binding potential calculation. We find that either -CH or 2CH 2 preferentially zigzags on the wall of the tube, whereas 2CH 3 hops from the top of a carbon atom to its nearest one, by overcoming energy barriers of less than 1.3 eV. If 5-1DB defect, a type of monovacancies, exists in the tube, it seems a trap to capture the radicals diffusing nearby. Two typical pathways of the radicals migrating into a 5-1DB defect are revealed in this work. In one of the pathways, -CH and 2CH 2 diffuse from the defect-free region to the dangling bond (DB) atom in the 5-1DB defect by crossing the hexagon directly. In the other one, the radicals diffuse to the pentagon, where either -CH or 2CH 2 converts the initial 5-1DB defect to be an overturned one (by breaking and rebonding C-C bonds), with -CH or 2CH 2 attached on the new DB atom. Furthermore, we find that -CH or 2CH 2 bonding at the DB atom can ultimately convert the 5-1DB defect to be a three-fold coordinated or bridge-like structure only with energy cost of 0.5 eV, improving the local structure of the monovacancy. However, a 2CH 3 radical cannot improve the structure of the 5-1DB defect anyway.
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