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

被引：11
作者：
Openov, L. A. [1 ]
Podlivaev, A. I. [1 ]
机构：
[1] Natl Res Nucl Univ, MEPhI, Moscow 115409, Russia
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2015年 / 70卷
关键词：
Graphene; Stone-Wales defects; Molecular dynamics; Potential energy surface; STABILITY; CLUSTER;
D O I：
10.1016/j.physe.2015.03.010
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
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.
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收藏
页码：165 / 169
页数：5
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