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

TL;DR

This study uses computer simulations to observe the real-time dynamics of a buckled Stone-Wales defect in graphene, revealing complex transition paths and unexpected fluctuations in switching times due to the defect's potential landscape.

Contribution

It provides the first detailed real-time analysis of the defect's transition pathways and highlights the complex, fluctuating nature of its switching times in graphene.

Findings

Transition paths are complex, involving near-planar, wave-like, and irregular configurations.

Switching times can vary by an order of magnitude from Arrhenius predictions.

Potential landscape causes two distinct characteristic times for defect switching.

Abstract

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.