摘要
Stone–Wales(SW) defects are possibly formed in graphene and other two-dimensional materials, and have multiple influence on their physical and chemical properties. In this study, the transition state of SW defects in graphene is determined with the fully discrete Peierls theory. Furthermore, the atomic formation process is investigated by means of ab-initio simulations. The atomic structure change and energetics of the SW transformation are revealed. It is found that the transition state is at the SW bond rotation of 34.5°and the activation energy barrier is about 12 eV. This work provides a new method to investigate SW transformations in graphene-like materials and to explore unknown SW-type defects in other 2D materials.
作者
Jian-Hui Bai
Yin Yao
Ying-Zhao Jiang
白建会;姚茵;姜英昭(School of Aviation and Mechanical Engineering Changzhou Institute of Technology,Changzhou 213032,China;School of Sciences Changzhou Institute of Technology,Changzhou 213032,China;Department of Physics Guizhou Minzu University,Guiyang 550025,China)
基金
Project supported by the National Natural Science Foundation of China (Grant No. 11847089)
the Natural Science Foundation of the Jiangsu Higher Education Institutions of China (Grant No. 20KJB430002)
GuiZhou Provincial Department of Science and Technology, China (Grant No. QKHJC[2019]1167)。
