论文标题
多层石墨烯结构的相位场晶体方法
A Phase Field Crystal Method for Multilayer Graphene Structure
论文作者
论文摘要
近年来，双层石墨烯一直是一项激烈研究的主题。我们将结构相位晶体方法扩展到包括相邻层的外部电势，该层由相应的相位场生成并随时间变化。此外，可以将多层添加到结构中。使用双层结构的不同堆叠变体之间的边界厚度作为关键参数，我们通过与原子模拟结果进行比较来量化相邻层电位的强度。然后，我们测试多个石墨烯结构，包括双层，三层，最多6层。我们发现，除了初始条件外，添加到结构中的新图层的方式也会影响原子配置的布局。我们认为旅游结果可以帮助理解石墨烯结构的机制由多个层组成。
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes over time. Moreover, multiple layers can be added into the structure. Using the thickness of the boundaries between different stacking variants of the bilayer structure as the key parameter, we quantify the strength of the adjacent layer potential by comparing with atomistic simulation results. We then test the multiple graphene structures, including bilayers, triple layers, up to 6 layers. We find that besides the initial conditions, the way of new layers added into the structure will also affect the layout of the atomic configuration. We believe tour results can help understanding the mechanism of graphene structure consists of more than one layer.
