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Ab Initio Calculation on Self-Assembled Base-Functionalized Single-Walled Carbon Nanotubes

Keywords: 73,22,-f,61,46,+w
基函数
,单墙碳纳米管,SWNTs,电子结构

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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.

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