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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth
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Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth

机译：石墨烯边缘生长的详细动力学蒙特卡洛模拟

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摘要

A new detailed chemical-kinetic Monte Carlo model of graphene-edge growth is presented. The model employs a fine-grained approach to chemically resolved species, allows for incorporation of five-member rings into growing structures, and links the stochastic kinetic steps to a geometry optimization, thereby properly accounting for curving of molecular structures. The evolving morphology is greatly affected by the rates of key reactions and hence by surface-site steric environment and gas-phase species concentrations. The evolving graphene morphology and growth rates seemingly reach “asymptotic” behavior, independent of the initial substrate.Most noteworthy, growing layers become significantly curved. The curvature occurs regardless of nitial substrate at both 1500 and 2000 K with higher curvature occurring at the lower temperature. More intriguing is the observation that, at 2000 K, transition from planar to curved growth does not commence mmediately but occurs at some later time, seemingly when the growing graphene reaches a size significantly larger than coronene. No curvature is produced in numerical simulations at 2500 K, indicating that high-energy environments cause the five-member-ring to be less stable, thus preventing them from forming.
机译：提出了石墨烯边缘生长的新的详细的化学动力学蒙特卡洛模型。该模型采用细粒度方法来化学解析物种，允许将五元环合并到增长的结构中，并将随机动力学步骤与几何优化联系起来，从而适当考虑了分子结构的弯曲。演变的形态在很大程度上受到关键反应速率的影响，因此也受到表面位点的空间环境和气相物质浓度的影响。不断发展的石墨烯形态和生长速率似乎达到“渐进”行为，而与初始底物无关。最值得注意的是，生长的层变得明显弯曲。无论在1500 K和2000 K处是否存在基底，都会发生曲率，而在较低温度下会出现更高的曲率。更有趣的是，在2000 K时，从平面生长到弯曲生长的过渡不是立即开始的，而是在稍后的某个时间发生的，似乎是在生长的石墨烯达到明显大于可伦烯的尺寸时。在2500 K的数值模拟中没有产生曲率，表明高能环境导致五元环的稳定性降低，从而阻止了它们的形成。

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