In the framework of the nonorthogonal tight-binding model, the possibility to form different thermally stable elements of the hydrogen pattern at graphene and Stone—Wales graphene surfaces is studied. The latter material is the recently predicted allotrope of graphene. The migration of a hydrogen atom adsorbed on these structures is numerically analyzed. The activation energies of migration of a hydrogen atom on the surfaces of graphene and Stone—Wales graphene are equal to 0.52 and 0.84 eV, respectively. The thermal stability of hydrogen clusters having the form of hexatomic rings and located on the surface of graphene, as well as the stability of the pent-, hex-, and heptatomic rings on the surface of Stone—Wales graphene, is estimated. The corresponding activation energies (1.61, 1.25, 1.36, and 1.27 eV, respectively), as well as the frequency-dependent factors in the Arrhenius formula characterizing the thermal decay, are determined. The lifetimes of these clusters at freezing and boiling temperatures of water are estimated.

中文翻译：

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石墨烯和石材-威尔士石墨烯表面的氢簇的热稳定性

在非正交紧密结合模型的框架内，研究了在石墨烯和Stone-Wales石墨烯表面形成氢模式的不同热稳定元素的可能性。后一种材料是最近预测的石墨烯同素异形体。对吸附在这些结构上的氢原子的迁移进行了数值分析。氢原子在石墨烯和Stone-Wales石墨烯表面的迁移活化能分别等于0.52和0.84 eV。估计了位于石墨烯表面的具有六环结构形式的氢簇的热稳定性，以及Stone-Wales石墨烯表面上的五环，六环和七原子环的稳定性。相应的活化能（分别为1.61、1.25、1.36和1.27 eV），确定了表征热衰减的Arrhenius公式中的频率相关因素以及频率。估计了这些团簇在水的冷冻和沸腾温度下的寿命。