Journal
PHYSICAL REVIEW B
Volume 87, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.104114
Keywords
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Funding
- EU-Marie Curie IIF postdoc Fellowship [299855]
- ESF-Eurographene project CONGRAN
- Flemish Science Foundation (FWO-Vl)
- Methusalem Foundation of the Flemish Government
- Air Force Office of Scientific Research (AFOSR) [FA9550-10-1-0563]
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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 < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures show that FG is an unrippled system in contrast to the thermal rippling behavior of graphene. 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 armchair and zigzag directions, respectively. DOI: 10.1103/PhysRevB.87.104114
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