• 文献标题:   A statistical-thermodynamic analysis of stably ordered substitutional structures in graphene
  • 文献类型:   Article
  • 作  者:   RADCHENKO TM, TATARENKO VA
  • 作者关键词:   graphene lattice, doped graphene, atomic ordering, thermodynamic stability
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477
  • 通讯作者地址:   NASU
  • 被引频次:   11
  • DOI:   10.1016/j.physe.2010.03.024
  • 出版年:   2010

▎ 摘  要

Ordered distributions of carbon and substitutional dopant (A) atoms over the sites of a graphene lattice, i.e. C(m)A superstructures with dopant contents c=1/(m+1), 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 C(7)A, C(3)A, and CA superstructures are determined within the framework of both the third-nearest-neighbor Ising model and, more realistically, the allcoordination-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 certain values of interatomic-interaction energies. Even short-range interatomic interactions provide a stability of some superstructures, while only long-range interactions stabilize others. (C) 2010 Elsevier B.V. All rights reserved.