Matter ( IF 18.9 ) Pub Date : 2023-03-21 , DOI: 10.1016/j.matt.2023.02.014 Jessica Arcudia , Filiberto Ortíz-Chi , Adolfo Sánchez-Valenzuela , Alán Aspuru-Guzik , Gabriel Merino
Here, we introduce the joining and arrangement of multilayers (JAM) notation, a new and straightforward way to represent stacking sequences in highly symmetric honeycomb-lattice layered materials via character strings, using only chemical and geometrical information. JAM is a robust language that exploits the symmetry of these extended systems allowing us to mathematically propose two well-defined rules to find all possible non-equivalent stacking configurations, given the number of layers. An open-source algorithm for automating the JAM construction by applying the proposed rules is introduced. JAM is the first step in transcribing layered materials into a character set for more accurate identification of stacking sequences.
中文翻译:
多层的连接和排列:蜂窝状层状材料的字符串表示
在这里,我们介绍了多层 (JAM) 符号的连接和排列,这是一种通过字符串表示高度对称蜂窝晶格分层材料中堆叠序列的新方法,仅使用化学和几何信息。JAM 是一种强大的语言,它利用这些扩展系统的对称性,使我们能够在数学上提出两个明确定义的规则,以在给定层数的情况下找到所有可能的非等效堆叠配置。介绍了一种通过应用所提出的规则来自动构建 JAM 的开源算法。JAM 是将分层材料转录为字符集以更准确地识别堆叠序列的第一步。