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
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