Thermal properties of fluorinated graphene

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

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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

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Singh, S. K., Srinivasan, S. G., Neek-Amal, M., Costamagna, S., Van Duin, A. C. T., & 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