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The formation mechanism of chiral carbon nanotubes

机译：手性碳纳米管的形成机制

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AbstractThe nuclei and the formation mechanism of chiral carbon nanotubes, namely, single-, double-, and triple-walled carbon nanotubes are simulated by the first principle density functional theory. The formation mechanism from nuclei to corresponding infinitely long carbon nanotubes occurs spirally and via absorbing carbon atoms layer by layer. Carbon atoms at the open end are metastable state compared with ones in the tube wall or the closed end, which indicate the growth point of chiral carbon nanotubes is located at the open end. Growth of outer layer tubular clusters takes precedence over the inner layer in the process of forming multi-walled nuclear structures. Because of the ratio of carbon atoms at the open end to all carbon atoms decreases, the stability of the tubular clusters increases with their length. The infinitely long carbon nanotubes are obtained by executing periodic boundary conditions depend on corresponding nuclear structures.Highlights?The formation mechanism from nuclei to the corresponding CNTs occurs spirally and via absorbing carbon atoms layer by layer.?The infinitely long CNTs
机译：<！[CDATA [ 抽象 细胞核和手性碳纳米管的形成机制，即单壁，双壁和三壁通过第一原理密度泛函理论模拟碳纳米管。来自核与相应的无限长的碳纳米管的形成机制螺旋地发生，并通过层吸收碳原子层。与管壁或封闭端中的碳原子相比是亚稳态的，其指示手性碳纳米管的生长点位于开口端。在形成多壁核结构的过程中，外层管状簇的生长优先于内层。由于碳原子与所有碳原子的碳原子的比率降低，因此管状簇的稳定性随着它们的长度而增加。无限的长碳纳米管通过执行周期性边界条件获得取决于相应的核结构。 亮点 ？ 从核到相应的cnt的形成机制螺旋地发生螺旋地和通过层吸收碳原子层。 ？ 无限长的CNT

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