More than 20 years after their discovery, our understanding of the growth mechanisms of single-wall carbon nanotubes is still incomplete, in spite of a large number of investigations motivated by potential rewards in many possible applications. Among the many techniques used to solve this challenging puzzle, computer simulations can directly address an atomic scale that is hardly accessible by other experiments, and thereby support or invalidate different ideas, assumptions, or models. In this paper, we review some aspects of the computer simulation and theoretical approaches dedicated to the study of single-wall carbon nanotube growth, and suggest some ways towards a better control of the synthesis processes by chemical vapor deposition.

发现单壁碳纳米管后的20多年中，尽管在许多可能的应用中，由于潜在的奖励而进行了大量的研究，但我们对单壁碳纳米管的生长机理的理解仍然不完整。在用于解决这一难题的众多技术中，计算机仿真可以直接解决其他实验难以访问的原子尺度，从而支持或使不同的思想，假设或模型无效。在本文中，我们回顾了专门用于研究单壁碳纳米管生长的计算机模拟和理论方法的某些方面，并提出了一些方法，以通过化学气相沉积更好地控制合成过程。