石墨烯中稳定有序取代结构的热力学分析
A statistical-thermodynamic analysis of stably ordered substitutional structures in graphene
摘要：
从理论上研究了碳原子和取代型掺杂剂（A）原子在石墨烯晶格中的有序分布及其稳定性问题。提供基于石墨烯的C7 A、C3 A和CA超结构的低温稳定性的原子间相互作用参数的值的范围在第三最近邻伊辛模型和更现实的全配位壳相互作用模型的框架内确定。第一个模型的结果在“遗漏”（不稳定）的一些预测的超结构，而第二个模型表明，所有预测的超结构是稳定的，在一定的值的原子间相互作用能。甚至原子间的短程相互作用也能提供某些超结构的稳定性，而只有长程相互作用才能稳定另一些超结构。
英文摘要：
Ordered distributions of carbon and substitutional dopant (A) atoms over the sites of a graphene lattice and problem of their stability are considered theoretically. The ranges of values of interatomic-interaction parameters providing the low-temperature stability of the graphene-based C7A, C3A, and CA superstructures are determined within the framework of both the third-nearest-neighbor Ising model and, more realistically, the all-coordination-shell interaction model. The first model results in the 'omission' (instability) of some predicted superstructures, while the second model shows that all predicted superstructures are stable at the certain values of interatomic-interaction energies. Even short-range interatomic interactions provide a stability of some superstructures, while only long-range interactions stabilize others.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
