中国物理B ›› 2022, Vol. 31 ›› Issue (3): 36102-036102.doi: 10.1088/1674-1056/ac20c5
Transition state and formation process of Stone—Wales defects in graphene
Jian-Hui Bai(白建会)1, Yin Yao(姚茵)2,†, and Ying-Zhao Jiang(姜英昭)3
- 1 School of Aviation and Mechanical Engineering, Changzhou Institute of Technology, Changzhou 213032, China;
2 School of Sciences, Changzhou Institute of Technology, Changzhou 213032, China;
3 Department of Physics, Guizhou Minzu University, Guiyang 550025, China
Transition state and formation process of Stone—Wales defects in graphene
Jian-Hui Bai(白建会)1, Yin Yao(姚茵)2,†, and Ying-Zhao Jiang(姜英昭)3
- 1 School of Aviation and Mechanical Engineering, Changzhou Institute of Technology, Changzhou 213032, China;
2 School of Sciences, Changzhou Institute of Technology, Changzhou 213032, China;
3 Department of Physics, Guizhou Minzu University, Guiyang 550025, China
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.
中图分类号: (Linear defects: dislocations, disclinations)
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