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首页> 外文期刊>Physical review >Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
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Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons

机译：石墨烯纳米带中锯齿形边缘Potts模型的热力学

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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.
机译：为了研究其热平衡特性，我们为用Stone-Wales碳环重建的石墨烯之字形边缘构建了三色类似于Potts的模型。我们考虑两种具有不同基态的情况：带有未钝化的悬垂碳键的边缘和完全被氢钝化的边缘。我们研究了扰动基态配置的缺陷浓度随温度的变化。发现缺陷浓度与描述所有温度下模型的有效参数成指数关系。此外，我们通过分析计算出缺陷域的域大小分布，并得出结论，该域没有肥尾。在附录中，我们展示了如何使用密度泛函理论结果估计模型的交换参数。这样的平衡机制对锯齿形边缘中的缺陷集中度设置了下限，因为这种缺陷的形成是由于非平衡动力学机制引起的。

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  • 来源
    《Physical review》 |2013年第13期|134204.1-134204.16|共16页
  • 作者

    J. N. B. Rodrigues; P. A. D. Goncalves; Jaime E. Santos; A. H. Castro Neto;

  • 作者单位

    Centro de Fisica do Porto and Departamento de Fisica, Faculdade de Ciencias, Universidade do Porto, Rua do Campo Alegre 687, 4169-007 Porto, Portugal;

    Centro de Fisica do Porto and Departamento de Fisica, Faculdade de Ciencias, Universidade do Porto, Rua do Campo Alegre 687, 4169-007 Porto, Portugal,Centro de Fisica and Departamento de Fisica, Universidade do Minho, P-4710-057 Braga, Portugal;

    Centro de Fisica and Departamento de Fisica, Universidade do Minho, P-4710-057 Braga, Portugal,Max Planck Institute for the Physics of Complex Systems, Noethnitzer Str. 38, D-01187 Dresden, Germany,Max Planck Institute for Chemical Physics of Solids, Noethnitzer Str. 40, D-01187 Dresden, Germany;

    Graphene Research Centre and Physics Department, National University of Singapore, 2 Science Drive 3, Singapore 117542,Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215 USA;

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  • 正文语种 eng
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  • 关键词

    lattice theory and statistics;

    机译：格子理论与统计;

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