Simulation of high-energy ion collisions with graphene fragments

Abstract

The collision of energetic ions and graphene fragments is studied in the framework of real-space finite-difference time-dependent density functional theory (TDDFT) coupled with classical molecular dynamics for nuclei. The amount of energy transferred from the projectile to the target is calculated to explore the defect formation mechanisms as a function of the projectile's energy. It is found that creation of defects in graphene due to the interaction of a fast proton with valence electrons is unlikely. In the case of projectiles with higher charges, the transferred energy increases significantly, leading to higher probability of bond breaking.