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Equilibrium at the edge and atomistic mechanisms of graphene growth

机译：石墨烯生长的边缘平衡和原子机理

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The morphology of graphene is crucial for its applications, yet an adequate theory of its growth is lacking: It is either simplified to a phenomenological-continuum level or is overly detailed in atomistic simulations, which are often intractable. Here we put forward a comprehensive picture dubbed nanoreactor, which draws from ideas of step-flow crystal growth augmented by detailed first-principles calculations. As the carbon atoms migrate from the feedstock to catalyst to final graphene lattice, they go through a sequence of states whose energy levels can be computed and arranged into a step-by-step map. Analysis begins with the structure and energies of arbitrary edges to yield equilibrium island shapes. Then, it elucidates how the atoms dock at the edges and how they avoid forming defects. The sequence of atomic row assembly determines the kinetic anisotropy of growth, and consequently, graphene island morphology, explaining a number of experimental facts and suggesting how the growth product can further be improved. Finally, this analysis adds a useful perspective on the synthesis of carbon nanotubes and its essential distinction from graphene.
机译：石墨烯的形态对其应用至关重要，但缺乏适当的石墨烯生长理论：要么将石墨烯简化为现象学连续性的水平，要么在原子模拟中过于详细，这通常是很难解决的。在这里，我们提出了一个被称为纳米反应器的综合图片，该图片借鉴了逐步流晶体生长的思想，并通过详细的第一性原理计算得到了增强。当碳原子从原料迁移到催化剂再迁移到最终的石墨烯晶格时，它们会经历一系列状态，可以计算出它们的能级并将其排列成逐步图。分析从任意边缘的结构和能量开始，以产生平衡的岛形。然后，它阐明了原子如何在边缘停靠以及如何避免形成缺陷。原子行装配的顺序决定了生长的动力学各向异性，并因此决定了石墨烯岛的形态，解释了许多实验事实并提出了如何进一步改善生长产物的建议。最后，该分析为碳纳米管的合成及其与石墨烯的本质区别提供了有用的观点。

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