Citation: ZHANG Chao, WANG Dong-Qi, MENG Xiang-Rui, PAN Cheng-Ling, Lü Si-Yuan. Simulation Study of Collision Dynamics of an Energetic Carbon Ion to the Stone-Wales Defect Site in Graphene[J]. Chinese Journal of Inorganic Chemistry, ;2016, 32(1): 18-24. doi: 10.11862/CJIC.2016.025 shu

Simulation Study of Collision Dynamics of an Energetic Carbon Ion to the Stone-Wales Defect Site in Graphene

ZHANG Chao ^1,2 ,
WANG Dong-Qi ^3,*,, ,
MENG Xiang-Rui ² ,
PAN Cheng-Ling ^1,*,, ,
Lü Si-Yuan ¹

1.
School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001, China
2.
School of Energy and Safely, Anhui University of Science and Technology, Huainan, Anhui 232001, China
3.
Multidisciplinary Initiative Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China

Corresponding author: WANG Dong-Qi, dwang@ihep.ac.cn PAN Cheng-Ling, clpan@aust.edu.cn
Received Date: 1 September 2015
Revised Date: 27 October 2015

Figures(6)

The collision dynamics processes of an energetic carbon ion to the Stone-Wales defect in graphene are investigated by using molecular dynamics method. We calculate the displacement threshold energy for the primary knock-on atom in Stone-Wales defect and the incident threshold energy for the projectile carbon ion prompting the target atom displacement, which are compared with the results of the perfect graphene. The energy transfer is studied by analyzing the time evolutions of the kinetic energies and potential energies of the primary knock-on atom and the incident ion. We find that the displacement threshold energy is 25.0 eV, which is the minimum kinetic energy for the primary knock-on atom to leave its original position and eventually escape from the graphene system. When the initial kinetic energy is 23.0 eV, the common C-C bond of the two heptagons in the Stone-Wales defect rotates 90° to form a perfect graphene structure. The minimum incident energy of the projectile required to drive the primary knock-on atom in the Stone-Wales defect to displace permanently from its original location is 41.0 eV.
- graphene,
- molecular dynamics,
- Stone-Wales defect,
- collision,
- displacement threshold energy
1. [1]
  Novoselov K S, Geim A K, Morozov S V, et al. Science, 2004, 306:666-669 doi: 10.1126/science.1102896
2. [2]
  Lee C, Wei X D, Kysar J W, et al. Science, 2008,321:385-388 doi: 10.1126/science.1157996
3. [3]
  LIU Xiao-Feng, MI Chang-Huan, ZHANG Wen-Qing. Chinese J. Inorg. Chem., 2014,30(2):242-250
4. [4]
  JIN Lei, FU Hong-Gang, XIE Ying, et al. Chinese J. Inorg. Chem., 2015,31 (3):446-451
5. [5]
  Liao L, Lin Y C, Bao M, et al. Nature, 2010,467:305-308 doi: 10.1038/nature09405
6. [6]
  Lin Y M, Jenkins K A, Valdes-Garcia A, et al. Nano Lett., 2009,9:422-426 doi: 10.1021/nl803316h
7. [7]
  Li X M, Zhu H W, Wang K L, et al. Adv. Mater., 2010,22: 2743-2748 doi: 10.1002/adma.200904383
8. [8]
  Cheng Z G, Li Q, Li Z J, et al. Nano Lett., 2010,10:1864-1868 doi: 10.1021/nl100633g
9. [9]
  Rangel N L, Seminario J M. J. Chem. Phys., 2010,132: 125102 doi: 10.1063/1.3364863
10. [10]
  Krasheninnikov A V, Nordlund K. J. Appl. Phys., 2010, 107:071301 doi: 10.1063/1.3318261
11. [11]
  Ugeda M M, Brihuega I, Hiebel F, et al. Phys. Rev. B, 2012,85:121402 doi: 10.1103/PhysRevB.85.121402
12. [12]
  Bellido E P, Seminario J M. J. Phys. Chem. C, 2012,116: 4044-4049 doi: 10.1021/jp208049t
13. [13]
  Mao F, Zhang C, Gao C Z, et al. J. Phys.: Condens. Matter., 2014,26:085402 doi: 10.1088/0953-8984/26/8/085402
14. [14]
  Teweldebrhan D, Balandin A A. Appl. Phys. Lett., 2009,94: 013101 doi: 10.1063/1.3062851
15. [15]
16. [16]
  Meyer J C, Kisielowski C, Erni R, et al. Nano Lett., 2008,8: 3582-3586 doi: 10.1021/nl801386m
17. [17]
  Stone A J, Wales D J. Chem. Phys. Lett., 1986,128:501-503 doi: 10.1016/0009-2614(86)80661-3
18. [18]
  Gómez-Navarro C, Meyer J C, Sundaram R S, et al. Nano Lett., 2010,10:1144-1148 doi: 10.1021/nl9031617
19. [19]
  Wang Z G, Gao F, Li J, et al. J. Appl. Phys., 2009,106: 084305 doi: 10.1063/1.3238307
20. [20]
  Lehtinen O, Kotakoski J, Krasheninnikov A V, et al. Phys. Rev. B, 2010,81:153401 doi: 10.1103/PhysRevB.81.153401
21. [21]
  Mao F, Zhang C, Zhang Y, et al. Chin. Phys. Lett., 2012,29: 076101 doi: 10.1088/0256-307X/29/7/076101
22. [22]
  Stuart S J, Tutein A B, Harrison J A. J. Chem. Phys., 2000,112:6472 doi: 10.1063/1.481208
23. [23]
  Ziegler J F, Biersack J P, Littmark U. The Stopping and Range of Ions in Matter. New York: Pergamon, 1985:21-25
24. [24]
  Plimpton S. J. Comput. Phys., 1995,117:1-19 doi: 10.1006/jcph.1995.1039
25. [25]
  Humphrey W, Dalke A, Schulten K. J. Mol. Graphics, 1996, 14:33-39 doi: 10.1016/0263-7855(96)00018-5
26. [26]
  Lehtinen P O, Foster A S, Ma Y, et al. Phys. Rev. Lett., 2004,93:187202 doi: 10.1103/PhysRevLett.93.187202
27. [27]
  Krasheninnikov A V, Banhart F, Li J X, et al. Phys. Rev. B, 2005,72:125428 doi: 10.1103/PhysRevB.72.125428
1. [1]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
2. [2]
  Anbang Du , Yuanfan Wang , Zhihong Wei , Dongxu Zhang , Li Li , Weiqing Yang , Qianlu Sun , Lili Zhao , Weigao Xu , Yuxi Tian . Photothermal Microscopy of Graphene Flakes with Different Thicknesses. Acta Physico-Chimica Sinica, 2024, 40(5): 2304027-0. doi: 10.3866/PKU.WHXB202304027
3. [3]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
4. [4]
  Hailang JIA , Yujie LU , Pengcheng JI . Preparation and properties of nitrogen and phosphorus co-doped graphene carbon aerogel supported ruthenium electrocatalyst for hydrogen evolution reaction. Chinese Journal of Inorganic Chemistry, 2025, 41(11): 2327-2336. doi: 10.11862/CJIC.20250021
5. [5]
  Yuanchun Pan , Xinyun Lin , Leyi Yang , Wenya Hu , Dekui Song , Nan Liu . Artificial Intelligence Science Practice: Preparation of Electronic Skin by Chemical Vapor Deposition of Graphene. University Chemistry, 2025, 40(11): 272-280. doi: 10.12461/PKU.DXHX202412052
6. [6]
  Chaolin Mi , Yuying Qin , Xinli Huang , Yijie Luo , Zhiwei Zhang , Chengxiang Wang , Yuanchang Shi , Longwei Yin , Rutao Wang . Galvanic Replacement Synthesis of Graphene Coupled Amorphous Antimony Nanoparticles for High-Performance Sodium-Ion Capacitor. Acta Physico-Chimica Sinica, 2024, 40(5): 2306011-0. doi: 10.3866/PKU.WHXB202306011
7. [7]
  Tao Xu , Wei Sun , Tianci Kong , Jie Zhou , Yitai Qian . Stable Graphite Interface for Potassium Ion Battery Achieving Ultralong Cycling Performance. Acta Physico-Chimica Sinica, 2024, 40(2): 2303021-0. doi: 10.3866/PKU.WHXB202303021
8. [8]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
9. [9]
  Yue Zhang , Bao Li , Lixin Wu . GO-Assisted Supramolecular Framework Membrane for High-Performance Separation of Nanosized Oil-in-Water Emulsions. Acta Physico-Chimica Sinica, 2024, 40(5): 2305038-0. doi: 10.3866/PKU.WHXB202305038
10. [10]
  Linlin Wu , Yonghua Zhou , Zhongbei Li , Liu Deng , Younian Liu , Limiao Chen , Jianhan Huang . Digital Education Promoting Applied Chemistry Comprehensive Experiments: A Case Study of Catalytic Oxidation of Hydrogen Chloride and Reaction Kinetics. University Chemistry, 2025, 40(9): 273-278. doi: 10.12461/PKU.DXHX202411018
11. [11]
  Jie XIE , Hongnan XU , Jianfeng LIAO , Ruoyu CHEN , Lin SUN , Zhong JIN . Nitrogen-doped 3D graphene-carbon nanotube network for efficient lithium storage. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1840-1849. doi: 10.11862/CJIC.20240216
12. [12]
  Tian TIAN , Meng ZHOU , Jiale WEI , Yize LIU , Yifan MO , Yuhan YE , Wenzhi JIA , Bin HE . Ru-doped Co₃O₄/reduced graphene oxide: Preparation and electrocatalytic oxygen evolution property. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 385-394. doi: 10.11862/CJIC.20240298
13. [13]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . High-Stable Aqueous Zinc Metal Anodes Enabled by an Oriented ZnQ Zeolite Protective Layer with Facile Ion Migration Kinetics. Acta Physico-Chimica Sinica, 2025, 41(1): 100003-0. doi: 10.3866/PKU.WHXB202309003
14. [14]
  Yunting Shang , Yue Dai , Jianxin Zhang , Nan Zhu , Yan Su . Something about RGO (Reduced Graphene Oxide). University Chemistry, 2024, 39(9): 273-278. doi: 10.3866/PKU.DXHX202306050
15. [15]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
16. [16]
  Jiayu Gu , Siqi Wang , Jun Ling . Kinetics of Living Copolymerization: A Brief Discussion. University Chemistry, 2025, 40(4): 100-107. doi: 10.12461/PKU.DXHX202406012
17. [17]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
18. [18]
  Zhenlin Zhou , Siyuan Chen , Yi Liu , Chengguo Hu , Faqiong Zhao . A New Program of Voltammetry Experiment Teaching Based on Laser-Scribed Graphene Electrode. University Chemistry, 2024, 39(2): 358-370. doi: 10.3866/PKU.DXHX202308049
19. [19]
  Jiahao Lu , Xin Ming , Yingjun Liu , Yuanyuan Hao , Peijuan Zhang , Songhan Shi , Yi Mao , Yue Yu , Shengying Cai , Zhen Xu , Chao Gao . High-Precision and Reliable Thermal Conductivity Measurement for Graphene Films Based on an Improved Steady-State Electric Heating Method. Acta Physico-Chimica Sinica, 2025, 41(5): 100045-0. doi: 10.1016/j.actphy.2025.100045
20. [20]
  Tianqi Bai , Kun Huang , Fachen Liu , Ruochen Shi , Wencai Ren , Songfeng Pei , Peng Gao , Zhongfan Liu . Nanoscale Mechanism of Microstructure-Dependent Thermal Diffusivity in Thick Graphene Sheets. Acta Physico-Chimica Sinica, 2025, 41(3): 100025-0. doi: 10.3866/PKU.WHXB202404024

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(1137)
HTML views(265)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142