A statistical-thermodynamic analysis of stably ordered substitutional structures in graphene

作者：Radchenko Taras M^*; Tatarenko Valentyn A

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2010, 42(8): 2047-2054.

DOI：10.1016/j.physe.2010.03.024

• Graphene lattice
• Doped graphene
• Atomic ordering
• Thermodynamic stability

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.

• 出版日期2010-6