论文标题
蜂窝晶格上的等距邻居数
Number of equidistant neighbors on honeycomb lattice
论文作者
论文摘要
提出了一种方便的方案，用于计算范德华相互作用双层石墨烯和其他相似2D化合物的势能。它基于存在两种类型的碳原子排序的局部对称性的概念，即3倍和6倍。原子的势能表示为相邻层上等距原子环的贡献之和。描述的方法是计算等距原子环的半径和它们所包含的原子数。还发现了精确的原子位置，从而可以应用引入的方法在各向异性电位建模中，并在存在层之间的扭曲时使用。
A convenient scheme is presented for calculating potential energy of van der Waals interacting bilayer graphene and other similar 2D compounds. It is based on the notion of the existence of two types of local symmetry of carbon atoms ordering, a 3- and 6-fold one. Potential energy of an atom is expressed as a sum of contributions from rings of equidistant atoms on neighboring layer. Methods are described to compute the radius of rings of equidistant atoms and number of atoms they contain. Exact positions of atoms are found as well, allowing to apply the introduced method in modelling of anisotropic potentials and to be used when twisting between layers is present.
