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.
| Original language | English |
|---|---|
| Article number | 235435 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 85 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - Jun 19 2012 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
Cite this
Simulation of high-energy ion collisions with graphene fragments. / Bubin, Sergiy; Wang, Bin; Pantelides, Sokrates; Varga, Kálmán.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 85, No. 23, 235435, 19.06.2012.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Simulation of high-energy ion collisions with graphene fragments
AU - Bubin, Sergiy
AU - Wang, Bin
AU - Pantelides, Sokrates
AU - Varga, Kálmán
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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UR - http://www.scopus.com/inward/citedby.url?scp=84862661153&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.85.235435
DO - 10.1103/PhysRevB.85.235435
M3 - Article
VL - 85
JO - Physical Review B
JF - Physical Review B
SN - 1098-0121
IS - 23
M1 - 235435
ER -