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Self-assembly and electronic structure of bundled single- and multi-wall nanotubes

机译:捆绑的单壁和多墙纳米管的自组装和电子结构

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Detailed growth mechanism of single-wall nanotube bundles and of multi-wall nanotubes of carbon is investigated using ab initio and parametrized calculations. Our results show that single-wall tubes grow only in presence of a catalyst, whereas multi-wall tubes, stabilized at the growing edge by a covalent "lip-lip" interaction, may form in a pure carbon atmosphere. The individual tubes in these systems are likely to exhibit a low-frequency twisting motion. The weak, partly anisotropic inter-wall interaction, present in single-wall nanotube bundles and in multi-wall nanotubes, may cause significant changes in the density of states near the Fermi level.
机译:使用AB Initio和参数化计算研究了单壁纳米管束和多壁纳米管的详细生长机制。我们的研究结果表明,单壁管仅在催化剂存在下生长,而多壁管,通过共价“唇缘”相互作用在生长边缘处稳定,可以在纯碳气氛中形成。这些系统中的各个管可能表现出低频扭转运动。在单壁纳米管束和多壁纳米管中存在的弱,部分各向异性壁相互作用,在多壁纳米管中存在,可能导致FERMI水平附近的状态密度的显着变化。

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