Simulation of high-energy ion collisions with graphene fragments

Sergiy Bubin, Bin Wang, Sokrates Pantelides, Kálmán Varga

Research output: Contribution to journalArticle

39 Citations (Scopus)

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 languageEnglish
Article number235435
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number23
DOIs
Publication statusPublished - Jun 19 2012
Externally publishedYes

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Graphite
Projectiles
Graphene
projectiles
graphene
fragments
Ions
collisions
Defects
ions
simulation
defects
Density functional theory
Molecular dynamics
energy
Protons
molecular dynamics
density functional theory
valence
nuclei

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 journalArticle

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