Abstract The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalyst-feedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology.

中文翻译：

---

碳纳米管内选择性纳米碳合成的机制

摘要 碳纳米管内部的限制效应的可能性提供了新的应用机会，例如新型碳纳米结构的生长。然而，对催化剂原料在纳米结构合成中的确切作用的理解仍然难以捉摸。在我们基于模拟的研究中，我们研究了封装碳纳米结构的 Ni 催化生长机制，即。双壁碳纳米管和石墨烯纳米带，分别来自碳和碳氢化合物的生长前体。具体来说，我们发现管和带的增长是由催化剂与原料竞争效应决定的。我们将我们的结果，即生长机制和结构形态与所有可用的理论和实验数据进行比较。我们的计算表明，所有封装的纳米结构都包含金属（催化剂）原子，并且这种结构不如纯对应物稳定。因此，我们研究了这些结构的净化机制。总的来说，这项研究为当今纳米技术的管状和平面碳纳米结构的可控合成开辟了一条可能的途径。