| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 |
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Abstract 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.
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Received: 24 June 2021
Revised: 28 July 2021
Accepted manuscript online: 25 August 2021
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PACS:
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61.72.Lk
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(Linear defects: dislocations, disclinations)
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61.48.Gh
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(Structure of graphene)
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61.72.Bb
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(Theories and models of crystal defects)
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| Fund: 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), and GuiZhou Provincial Department of Science and Technology, China (Grant No. QKHJC[2019]1167). |
Corresponding Authors:
Yin Yao
E-mail: yaoy@cit.edu.cn
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Cite this article:
Jian-Hui Bai(白建会), Yin Yao(姚茵), and Ying-Zhao Jiang(姜英昭) Transition state and formation process of Stone—Wales defects in graphene 2022 Chin. Phys. B 31 036102
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