Thermal properties of fluorinated graphene

Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri Van Duin, F. M. Peeters

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

Large-scale atomistic simulations using the reactive force field approach are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A set of parameters for the reactive force field potential optimized to reproduce key quantum mechanical properties of relevant carbon-fluorine cluster systems are presented. Molecular dynamics simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene, graphane and a sheet of boron nitride. The mean square value of the height fluctuations âŒ

Original languageEnglish (US)
Article number104114
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number10
DOIs
StatePublished - Mar 29 2013

Fingerprint

Graphite
Graphene
graphene
Thermodynamic properties
thermodynamic properties
field theory (physics)
mechanical properties
mean square values
Mechanical properties
Fluorine
Boron nitride
boron nitrides
fluorine
Molecular dynamics
Carbon
simulation
molecular dynamics
carbon
Computer simulation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Singh, S. K., Srinivasan, S. G., Neek-Amal, M., Costamagna, S., Van Duin, A., & Peeters, F. M. (2013). Thermal properties of fluorinated graphene. Physical Review B - Condensed Matter and Materials Physics, 87(10), [104114]. https://doi.org/10.1103/PhysRevB.87.104114
Singh, Sandeep Kumar ; Srinivasan, S. Goverapet ; Neek-Amal, M. ; Costamagna, S. ; Van Duin, Adri ; Peeters, F. M. / Thermal properties of fluorinated graphene. In: Physical Review B - Condensed Matter and Materials Physics. 2013 ; Vol. 87, No. 10.
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Singh, SK, Srinivasan, SG, Neek-Amal, M, Costamagna, S, Van Duin, A & Peeters, FM 2013, 'Thermal properties of fluorinated graphene', Physical Review B - Condensed Matter and Materials Physics, vol. 87, no. 10, 104114. https://doi.org/10.1103/PhysRevB.87.104114

Thermal properties of fluorinated graphene. / Singh, Sandeep Kumar; Srinivasan, S. Goverapet; Neek-Amal, M.; Costamagna, S.; Van Duin, Adri; Peeters, F. M.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 10, 104114, 29.03.2013.

Research output: Contribution to journalArticle

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