【摘 要】
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Molecular dynamics simulations are performed using an empirical potential to simulate the collision process of an energetic carbon atom hitting a graphene sheet
【机 构】
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The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of
论文部分内容阅读
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 22eV for a single vacancy,36eV for a divacancy,60eV for a Stone-Wales defect,and 65eV for a hexavacancy.Study of the evolution and stability of the defects formed by thee 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 dyuanical method,and a reasonable value 22.42eV is clarified by eliminating the heating effect induced by the collision.
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