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
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
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.
SONG Chen;XIA Yue-Yuan;ZHAO Ming-Wen;LIU Xiang-Dong;LI Ji-Ling;LI Li-Juan;LI Feng;HUANG Bo-Da. Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes[J]. 中国物理快报, 2006, 23(8): 2210-2212.
SONG Chen, XIA Yue-Yuan, ZHAO Ming-Wen, LIU Xiang-Dong, LI Ji-Ling, LI Li-Juan, LI Feng, HUANG Bo-Da. Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes. Chin. Phys. Lett., 2006, 23(8): 2210-2212.
2006, Vol. 23 
