Diffusion of fluorine on and between graphene layers

A. Sadeghi, M. Neek-Amal, Golibjon Berdiyorov, F. M. Peeters

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.

Original languageEnglish
Article number014304
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume91
Issue number1
DOIs
Publication statusPublished - 8 Jan 2015

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Fluorine
Graphene
fluorine
graphene
Atoms
adatoms
atoms
Adatoms
Structural dynamics
Intercalation
intercalation
field theory (physics)
Molecular dynamics
Structural properties
Gold
graphite
gold
molecular dynamics
Molecules

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Diffusion of fluorine on and between graphene layers. / Sadeghi, A.; Neek-Amal, M.; Berdiyorov, Golibjon; Peeters, F. M.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 91, No. 1, 014304, 08.01.2015.

Research output: Contribution to journalArticle

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