Ab initio calculation on self-assembled base-functionalized single-walled carbon nanotubes

作者：Song Chen^*; Xia Yue-Yuan; Zhao Ming-Wen; Liu Xiang-Dong; Li Ji-Ling; Li Li-Juan; Li Feng; Huang Bo-Da

来源：Chinese Physics Letters, 2006, 23(8): 2210-2212.

DOI：10.1088/0256-307X/23/8/068

• Ab initio calculations
• Coupling interaction
• Electronic.structure
• Functionalized
• Ladder structures
• Localized state
• Optimized configuration
• Self-assembly behaviors
• Single-walled carbon

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.

• 出版日期2006-8
• 单位山东大学; 泰山学院