热无序条件下石墨烯/石墨烯原子尖锐界面的自发再生
Spontaneous Regeneration of an Atomically Sharp Graphene/Graphane Interface under Thermal Disordering
摘要：
用分子动力学方法研究了氢原子热活化迁移引起的石墨烯/石墨烷界面的涂抹现象。与预期相反，发现该界面的快速自发再生甚至发生在足够高的温度T约1500 K。结果，无序区域的平均宽度不超过C-C键的长度，即，界面保持几乎原子级的尖锐。这种效应的原因似乎是该系统的电位释放的特定形状，即氢原子的直接和反向迁移的能垒高度之间的显著差异。本文提出了一个简单的模型，它可以得到典型原子组态的平衡分布函数与温度的关系，估计建立平衡态的典型时间，从而定量地描述计算机实验的结果。
英文摘要：
The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this interface occurs even at a sufficiently high temperature T about 1500 K. As a result, the average width of the disordered region does not exceed the length of a C-C bond, i.e., the interface remains almost atomically sharp. The cause of this effect appears to be the specific shape of the potential relief of the system, namely, the significant difference between the heights of the energy barriers for the direct and inverse migrations of hydrogen atoms. A simple model that makes it possible to obtain the temperature dependence of the equilibrium distribution function of typical atomic configurations, to estimate the typical time of establishing the equilibrium state, and thereby to quantitatively describe the results of the computer experiment is presented.
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