Unzipping carbon nanotubes into nanoribbons upon oxidation : a first-principles study
First-principles calculations are performed to investigate the unzipping mechanism of carbon nanotubes (CNTs) into narrow graphene nanoribbons (GNRs) upon oxidation. By treating possible adsorptive structures, we found that, upon further oxidation, epoxy pairs tear the CNT up with an initial energy...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| 其他作者: | |
| 格式: | Article |
| 語言: | English |
| 出版: |
2013
|
| 在線閱讀: | https://hdl.handle.net/10356/97446 http://hdl.handle.net/10220/10746 |
| 標簽: |
添加標簽
沒有標簽, 成為第一個標記此記錄!
|
| 機構: | Nanyang Technological University |
| 語言: | English |
| 總結: | First-principles calculations are performed to investigate the unzipping mechanism of carbon nanotubes (CNTs) into narrow graphene nanoribbons (GNRs) upon oxidation. By treating possible adsorptive structures, we found that, upon further oxidation, epoxy pairs tear the CNT up with an initial energy barrier of 0.59 eV (armchair) and 0.60 eV (zigzag), and the following steps of unzipping CNT become much easier because of the stress induced by the carbonyl pair. However, for zigzag CNTS, the unzipped edge structures of nanoribbons cannot be controlled, because of the similar stability of different oxidation process, which means zigzag CNTs should be avoided in producing high-quality GNRs. |
|---|