Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte Carlo simulations, for which one needs to know the transition rates of the involved elementary steps. The main challenge is thus to formulate a consistent model for the set of transition rates and to determine its parameters. Here, we revisit a well-studied model system, the epitaxial film growth of the fullerene ${\mathrm{C}}_{60}$ on an ordered ${\mathrm{C}}_{60}$ substrate (111). We implement a systematic multiscale approach in which we determine transition rates through MD simulations of specifically designed initial configurations. These rates follow Arrhenius's law, from which we extract energy barriers and attempt rates. We discuss the issue of detailed balance for the resulting rates. Finally, we study the morphology of subatomic and multilayer film growth and compare simulation results to experiments. Our model enables further studies on multilayer growth processes of ${\mathrm{C}}_{60}$ on other substrates.

中文翻译：

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回顾了C60外延膜生长的模型

外延膜在时间和长度尺度上演化，这是原子分子计算机模拟方法（如分子动力学（MD））无法获得的。为了在数值上预测此类系统的性能，一种常用的策略是采用动力学蒙特卡洛模拟，为此，需要了解涉及的基本步骤的跃迁速率。因此，主要挑战是为过渡速率的集合建立一致的模型并确定其参数。在这里，我们重新研究一个经过充分研究的模型系统，即富勒烯的外延膜生长${\mathrm{C}}_{60}$ 在命令 ${\mathrm{C}}_{60}$基板（111）。我们实施了一种系统的多尺度方法，在该方法中，我们通过专门设计的初始配置的MD仿真确定过渡速率。这些比率遵循阿伦尼乌斯定律，从中我们提取能量障碍和尝试率。我们讨论了由此产生的费率的详细余额问题。最后，我们研究了亚原子和多层膜生长的形态，并将模拟结果与实验进行了比较。我们的模型可以进一步研究多层膜的生长过程${\mathrm{C}}_{60}$ 在其他基材上。