TY - JOUR
T1 - Thermal properties of fluorinated graphene
AU - Singh, Sandeep Kumar
AU - Srinivasan, S. Goverapet
AU - Neek-Amal, M.
AU - Costamagna, S.
AU - Van Duin, Adri C.T.
AU - Peeters, F. M.
PY - 2013/3/29
Y1 - 2013/3/29
N2 - 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
AB - 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
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U2 - 10.1103/PhysRevB.87.104114
DO - 10.1103/PhysRevB.87.104114
M3 - Article
AN - SCOPUS:84875723747
SN - 1098-0121
VL - 87
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 10
M1 - 104114
ER -