• 文献标题:   Real-time evolution of the buckled Stone-Wales defect in graphene
  • 文献类型:   Article
  • 作  者:   OPENOV LA, PODLIVAEV AI
  • 作者关键词:   graphene, stonewales defect, molecular dynamic, potential energy surface
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:   Natl Res Nucl Univ
  • 被引频次:   7
  • DOI:   10.1016/j.physe.2015.03.010
  • 出版年:   2015

▎ 摘  要

Dynamics of the buckled Stone-Wales detect 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 Limes. (C) 2015 Elsevier B.V. All rights reserved.