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
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.
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
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
[1] Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V and Geim A K 2005 Proc. Natl. Acad. Sci. USA102 10451 [2] Geim A K and Novoselov K S 2007 Nat. Mater.6 183 [3] Lü X Y and Li Z Q 2019 Acta Phys. Sin.68 220303 (in Chinese) [4] Zhang N, Liu B and Lin L W 2020 Acta Phys. Sin.69 016101 (in Chinese) [5] Xu W Z, Qin L X, Ye X G, Lin F, Yu D P and Liao Z M 2020 Chin. Phys. B29 057502 [6] Kang Y J, Chen Y P, Yuan J R, Yan X H and Xie Y E 2020 Chin. Phys. B29 057303 [7] Yang H, Gao Y X, Niu W H, Chang X, Huang L, Liu J Z, Mai Y Y, Feng X L, Du S X and Gao H J 2021 Chin. Phys. B30 077306 [8] Suenaga K, Wakabayashi H, Koshino M, Sato Y, Urita K and Iijima S 2007 Nat. Nanotechnol.2 358 [9] Meyer J C, Kisielowski C, Erni R, Rossell M D, Crommie M F and Zettl A 2008 Nano Lett.8 3582 [10] Banhart F, Kotakoski J and Krasheninnikov A V 2011 ACS Nano5 26 [11] Stone A and Wales D 1986 Chem. Phys. Lett.128 501 [12] Hu W and Yang J 2015 J. Phys. Chem. C119 20474 [13] Xue S W, Chen J and Zhang J 2013 Chin. Phys. Lett.30 103102 [14] Warner J H, Margine E R, Mukai M, Robertson A W, Giustino F and Kirkland A I 2012 Science337 209 [15] Samsonidze G G, Samsonidze G G and Yakobson B I 2002 Comput. Mater. Sci.23 62 [16] Yazyev O V and Helm L 2007 Phys. Rev. B75 125408 [17] Ng T, Yeo J and Liu Z 2012 Carbon50 4887 [18] Wang S and Wang R 2013 Europhys. Lett.104 26002 [19] Wang R, Yang J, Wu X and Wang S 2016 Nanoscale8 8210 [20] Xu W, Zhan F, Laref A, Wang A and Wu X 2019 J. Electron. Mater.48 3763 [21] Skowron S T, Lebedeva I V, Popov A M and Bichoutskaia E 2015 Chem. Soc. Rev.44 3143 [22] Wang Z, Zhou Y G, Bang J, Prange M P, Zhang S B and Gao F 2012 J. Phys. Chem. A116 16070 [23] Li L, Reich S and Robertson J 2005 Phys. Rev. B72 184109 [24] Wang S, Yao Y and Wang R 2015 Eur. Phys. J. B88 226 [25] Wang S, Zhang S, Bai J and Yao Y 2015 J. Appl. Phys.118 244903 [26] Wang S, Yao Y, Bai J and Wang R 2017 Philos. Mag.97 759 [27] Kresse G and Furthmüller J 1996 Phys. Rev. B54 11169 [28] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [29] Monkhorst H J and Pack J D 1976 Phys. Rev. B13 5188 [30] Yao Y, Wang S, Bai J and Wang R 2016 Physica E84 340
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
