Engineering the electronic structure of single-walled carbon nanotubes by chemical functionalization.
Engineering the electronic structure of single-walled carbon nanotubes by chemical functionalization.
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DOI：
10.1002/cphc.200400593
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发表时间：
2005-04
期刊：
影响因子：
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通讯作者：
Jijun Zhao;Zhongfang Chen;Zhen Zhou;Hyoungki Park;P. Rague von Schleyer;J. Lu
中科院分区：
文献类型：
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作者：
Jijun Zhao;Zhongfang Chen;Zhen Zhou;Hyoungki Park;P. Rague von Schleyer;J. Lu
新附着的基团的确切位置和添加方式尚未通过实验确定。最初的文献认为，环丙烷亚基是通过在碳纳米管侧壁上加成卡宾[2-4]和硝烯[5，6]而形成的。然而，基于有限管模型的从头算研究倾向于开放结构，而不是封闭的三元环。[10]侧壁开口具有直接后果，可供调查。例如，侧壁功能化对单壁碳纳米管的电子结构有何影响？性质的变化在多大程度上取决于官能团的浓度？金属型和半导体型纳米管中的管加成物相互作用有什么不同？现在我们用密度泛函理论(DFT)和周期边界条件(PBC)从计算上解决这些问题。
precise location and addition mode of newly attached groups have not been determined experimentally. Original articles proposed that cyclopropane-like subunits were formed by the addition of carbene [2–4] and nitrene [5, 6] to the SWCNT sidewalls. However, ab initio studies based on finite tube models favor open structures, instead of closed three-membered rings. [10] The sidewall opening has direct consequences, which are open to investigation. For instance, how does the sidewall functionalization affect the electronic structures of SWCNTs? To what extent do the changes in properties depend on the concentration of functional groups? What is the difference between the tube-addend interactions in metallic- and semiconductor-type nanotubes? We now address these questions computationally by employing density functional theory (DFT) with periodic boundary conditions (PBC).