| Original Articles |
|
|
|
|
Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes |
| SONG Chen1;XIA Yue-Yuan1;ZHAO Ming-Wen1;LIU Xiang-Dong1;LI Ji-Ling1;LI Li-Juan1;LI Feng2;HUANG Bo-Da3 |
| 1School of Physics and Microelectronics, Shandong University, Jinan 250100
2Department of Physics, Taishan University, Taian 271021
3School of Information Science and Engineering, Shandong University, Jinan 250100 |
|
| Cite this article: |
|
SONG Chen, XIA Yue-Yuan, ZHAO Ming-Wen et al 2006 Chin. Phys. Lett. 23 2210-2212 |
|
|
|
Abstract We perform ab initio calculations on the self-assembled base-functionalized single-walled carbon nanotubes (SWNTs) which exhibit the quasi-1D `ladder’ structure. The optimized configuration in the ab initio calculation is very similar to that obtained from molecular dynamics simulation. We also calculate the electronic structures of the self-assembled base-functionalized SWNTs that exhibit distinct difference from the single-branch base-functionalized SWNT with a localized state lying just below the Fermi level, which may result from the coupling interaction between the bases accompanied by the self-assembly behaviour.
|
| Keywords:
73.22.-f
61.46.+w
|
|
|
Published: 01 August 2006
|
|
| PACS: |
73.22.-f
|
(Electronic structure of nanoscale materials and related systems)
|
| |
61.46.+w
|
|
|
|
|
|
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
