• 文献标题:   Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   RODRIGUES JNB, GONCALVES PAD, SANTOS JE, NETO AHC
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Univ Porto
  • 被引频次:   1
  • DOI:   10.1103/PhysRevB.87.134204
  • 出版年:   2013

▎ 摘  要

We construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings in order to study its thermal equilibrium properties. We consider two cases which have different ground states: the edge with nonpassivated dangling carbon bonds and the edge fully passivated with hydrogen. We study the concentration of defects perturbing the ground-state configuration as a function of the temperature. The defect concentration is found to be exponentially dependent on the effective parameters that describe the model at all temperatures. Moreover, we analytically compute the domain-size distribution of the defective domains and conclude that it does not have fat tails. In an appendix, we show how the exchange parameters of the model can be estimated using density functional theory results. Such equilibrium mechanisms place a lower bound on the concentration of defects in zigzag edges since the formation of such defects is due to nonequilibrium kinetic mechanisms. DOI: 10.1103/PhysRevB.87.134204