论文标题
重新研究C $ _ {60} $的外延膜增长
Modeling epitaxial film growth of C$_{60}$ revisited
论文作者
论文摘要
在原子计算机仿真方法（如分子动力学（MD））无法访问的时间和长度尺度上，外延膜在时间和长度尺度上演变。为了预测此类系统的属性，一种常见的策略是采用动力学蒙特卡洛（KMC）模拟，为此，人们需要了解所涉及的基本步骤的过渡速率。因此，主要的挑战是为一组过渡速率制定一个一致的模型并确定其参数。在这里，我们重新审视了一个良好的模型系统，即在有序的C $ _ {60} $ sidatrate（111）上，富勒烯c $ _ {60} $的外延膜的增长。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模拟来确定过渡速率。这些费率遵循Arrhenius的定律，我们从中提取能源障碍和尝试费率。我们讨论了由此产生的费率的详细平衡问题。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其他底物上C $ _ {60} $的多层增长过程。
Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte Carlo (KMC) simulations, for which one needs to know the transition rates of the involved elementary steps. The main challenge is thus to formulate a consistent model for the set of transition rates and to determine its parameters. Here we revisit a well-studied model system, the epitaxial film growth of the fullerene C$_{60}$ on an ordered 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' 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 multi-layer growth processes of C$_{60}$ on other substrates.
