Single-walled carbon nanotubes (SWCNTs) are usually synthesized by the chemical vapor deposition method, in which the resultant SWCNT’s chirality and diameter are sensitive to the catalyst and the experimental conditions. To gain effective control over the geometry of SWCNTs, we propose to grow SWCNTs by stacking carbon rings in a layer-by-layer mode, taking advantage of the high reactivity of carbon rings revealed in the very recent experiment (Kaiser et al 2019 Science 365 , 1299–1301). More specifically, we examine possible structures for the stacking of carbon rings along the out-of-plane direction or the linking of carbon rings within the in-plane direction based on the cohesive energy calculation. We illustrate that carbon rings can be used as building blocks to construct SWCNTs of well defined zigzag chirality and with precise diameters predetermined by the size of the carbon ring. By linking carbon rings into the chain configuration, we also find a pa...

中文翻译：

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碳环作为单壁碳纳米管的基础

单壁碳纳米管（SWCNT）通常通过化学气相沉积法合成，其中所得的SWCNT的手性和直径对催化剂和实验条件敏感。为了有效控制SWCNT的几何形状，我们建议通过利用最近实验中揭示的碳环的高反应性，以逐层模式堆叠碳环来生长SWCNT。（Kaiser等人，2019 Science 365 ，1299–1301）。更具体地，基于内聚能计算，我们研究了沿面外方向堆叠碳环或在面内方向上堆叠碳环的可能结构。我们说明了碳环可以用作构建具有良好锯齿形手性且具有由碳环尺寸预先确定的精确直径的SWCNT的基础。通过将碳环连接成链构型，我们还发现了一个...