Collision Energy Dependence of Defect Formation in Graphene
MAO Fei1,2, ZHANG Chao1,2, ZHANG Yan-Wen3, ZHANG Feng-Shou1,2**
1The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 2Beijing Radiation Center, Beijing 100875 3Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Collision Energy Dependence of Defect Formation in Graphene
MAO Fei1,2, ZHANG Chao1,2, ZHANG Yan-Wen3, ZHANG Feng-Shou1,2**
1The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 2Beijing Radiation Center, Beijing 100875 3Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
摘要Molecular dynamics simulations are performed using an empirical potential to simulate the collision process of an energetic carbon atom hitting a graphene sheet. According to the different impact locations within the graphene sheet, the incident threshold energies of different defects caused by the collision are determined to be 22 eV for a single vacancy, 36 eV for a divacancy, 60 eV for a Stone-Wales defect, and 65 eV for a hexavacancy. Study of the evolution and stability of the defects formed by these collisions suggests that the single vacancy reconstructs into a pentagon pair and the divacancy transforms into a pentagon-octagon-pentagon configuration. The displacement threshold energy in graphene is investigated by using the dynamical method, and a reasonable value 22.42 eV is clarified by eliminating the heating effect induced by the collision.
Abstract：Molecular dynamics simulations are performed using an empirical potential to simulate the collision process of an energetic carbon atom hitting a graphene sheet. According to the different impact locations within the graphene sheet, the incident threshold energies of different defects caused by the collision are determined to be 22 eV for a single vacancy, 36 eV for a divacancy, 60 eV for a Stone-Wales defect, and 65 eV for a hexavacancy. Study of the evolution and stability of the defects formed by these collisions suggests that the single vacancy reconstructs into a pentagon pair and the divacancy transforms into a pentagon-octagon-pentagon configuration. The displacement threshold energy in graphene is investigated by using the dynamical method, and a reasonable value 22.42 eV is clarified by eliminating the heating effect induced by the collision.
2012, Vol. 29 
