TY - JOUR
T1 - Simulation of high-energy ion collisions with graphene fragments
AU - Bubin, Sergiy
AU - Wang, Bin
AU - Pantelides, Sokrates
AU - Varga, Kálmán
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2012/6/19
Y1 - 2012/6/19
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.85.235435
DO - 10.1103/PhysRevB.85.235435
M3 - Article
AN - SCOPUS:84862661153
VL - 85
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 23
M1 - 235435
ER -