Newcastle Institute for Energy and Resources, The University of Newcastle, Callaghan 2308, Australia.
Rep Prog Phys. 2015 Feb;78(3):036501. doi: 10.1088/0034-4885/78/3/036501. Epub 2015 Mar 9.
The discovery of carbon nanotubes (CNTs) and graphene over the last two decades has heralded a new era in physics, chemistry and nanotechnology. During this time, intense efforts have been made towards understanding the atomic-scale mechanisms by which these remarkable nanostructures grow. Molecular simulations have made significant contributions in this regard; indeed, they are responsible for many of the key discoveries and advancements towards this goal. Here we review molecular simulations of CNT and graphene growth, and in doing so we highlight the many invaluable insights gained from molecular simulations into these complex nanoscale self-assembly processes. This review highlights an often-overlooked aspect of CNT and graphene formation-that the two processes, although seldom discussed in the same terms, are in fact remarkably similar. Both can be viewed as a 0D → 1D → 2D transformation, which converts carbon atoms (0D) to polyyne chains (1D) to a complete sp(2)-carbon network (2D). The difference in the final structure (CNT or graphene) is determined only by the curvature of the catalyst and the strength of the carbon-metal interaction. We conclude our review by summarizing the present shortcomings of CNT/graphene growth simulations, and future challenges to this important area.
在过去的二十年中，碳纳米管（CNTs）和石墨烯的发现开创了物理、化学和纳米技术的新时代。在此期间，人们付出了巨大的努力来理解这些非凡的纳米结构生长的原子尺度机制。分子模拟在这方面做出了重大贡献；事实上，它们是实现这一目标的许多关键发现和进展的原因。在这里，我们回顾了 CNT 和石墨烯生长的分子模拟，在此过程中，我们强调了分子模拟在这些复杂的纳米级自组装过程中获得的许多宝贵见解。这篇综述强调了 CNT 和石墨烯形成的一个经常被忽视的方面——尽管这两个过程很少在同一术语中讨论，但实际上它们非常相似。这两个过程都可以看作是 0D→1D→2D 的转变，将碳原子（0D）转化为多炔链（1D），再转化为完整的 sp(2)-碳网络（2D）。最终结构（CNT 或石墨烯）的差异仅由催化剂的曲率和碳-金属相互作用的强度决定。我们通过总结 CNT/石墨烯生长模拟的当前缺点和该重要领域的未来挑战，结束了我们的综述。
