Department of Biological Physics, Eötvös University, Pázmány Péter sétány 1/A, 1117 Budapest, Hungary.
Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki út 8, 1111 Budapest, Hungary.
J Chem Phys. 2023 Jun 14;158(22). doi: 10.1063/5.0151276.
Carbon nanotubes can serve as one-dimensional nanoreactors for the in-tube synthesis of various nanostructures. Experimental observations have shown that chains, inner tubes, or nanoribbons can grow by the thermal decomposition of organic/organometallic molecules encapsulated in carbon nanotubes. The result of the process depends on the temperature, the diameter of the nanotube, and the type and amount of material introduced inside the tube. Nanoribbons are particularly promising materials for nanoelectronics. Motivated by recent experimental results observing the formation of carbon nanoribbons inside carbon nanotubes, molecular dynamics calculations were performed with the open source LAMMPS code to investigate the reactions between carbon atoms confined within a single-walled carbon nanotube. Our results show that the interatomic potentials behave differently in quasi-one-dimensional simulations of nanotube-confined space than in three-dimensional simulations. In particular, the Tersoff potential performs better than the widely used Reactive Force Field potential in describing the formation of carbon nanoribbons inside nanotubes. We also found a temperature window where the nanoribbons were formed with the fewest defects, i.e., with the largest flatness and the most hexagons, which is in agreement with the experimental temperature range.
碳纳米管可用作一维纳米反应器，用于在管内合成各种纳米结构。实验观察表明，通过封装在碳纳米管内的有机/有机金属分子的热分解，可以生长出链、内管或纳米带。这一过程的结果取决于温度、纳米管的直径以及管内引入的材料的类型和数量。纳米带是纳米电子学中特别有前途的材料。受最近在碳纳米管内观察到形成碳纳米带的实验结果的启发，使用开源 LAMMPS 代码进行了分子动力学计算，以研究单壁碳纳米管内受限碳原子之间的反应。我们的结果表明，原子间势在纳米管受限空间的准一维模拟中表现与在三维模拟中不同。特别是，Tersoff 势在描述纳米管内碳纳米带的形成方面表现优于广泛使用的反应力场势。我们还发现了一个温度窗口，在该窗口内形成了缺陷最少的纳米带，即具有最大平坦度和最多六边形的纳米带，这与实验温度范围一致。
