Real-time evolution of the buckled Stone-Wales defect in graphene

• Dynamics of the buckled Stone-Wales defect in graphene is simulated.
• Thermally activated switching between sine-like defect structures is demonstrated.
• There are two types of switching, “fast” and “slow”.
• At high temperatures, switching times satisfy the Arrhenius law only on the average.
• At low temperatures, there is a strong departure from the Arrhenius law.

Dynamics of the buckled Stone-Wales defect in graphene is studied by means of computer simulation. Thermally activated switching between two degenerate sine-wave-like configurations of the defect is traced in real time. Transition trajectory is found to be rather complex and pass through a multitude of near-planar, wave-like, and irregular configurations. Surprisingly, the switching time fluctuates strongly and can be up to an order of magnitude longer or shorter than the value given by the Arrhenius formula. This is due to a peculiar shape of the potential relief in the neighborhood of sine-wave-like configurations and, as a result, the occurrence of two radically different characteristic times.

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