Thermal properties of fluorinated graphene

Abstract

Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force field potential (ReaxFF) optimized to reproduce key quantum mechanical properties of relevant carbon-fluor cluster systems are presented. Molecular dynamics (MD) simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene (GE), graphane (GA) and a sheet of BN. The mean square value of the height fluctuations $<h^2>$ and the height-height correlation function $H(q)$ for different system sizes and temperatures show that FG is an un-rippled system in contrast to the thermal rippling behavior of graphene (GE). The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along arm-chair and zig-zag direction, respectively.

To appear in Phys. Rev. B

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• Rippling, buckling and melting of single- and multi-layer MoS${}_2$
• Electric field induced structural changes of water confined between two graphene layers
• Tuning the polarized quantum phonon transmission in graphene nanoribbons
• Mass-transport-limited reaction rates and molecular diffusion in the van der Waals gap beneath graphene
• Effect of fluorine patterns on electronic transport in fluorinated graphene
• Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils