Artículo
Thermal properties of fluorinated graphene
Singh, S. K.; Goverapet Srinivasan, S.; Neek Amal, M.; Costamagna, Sebastian
; Adri C. T. Van Duin; Peeters, F. M.
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Fecha de publicación:
03/2013
Editorial:
American Physical Society
Revista:
Physical Review B: Condensed Matter and Materials Physics
ISSN:
1098-0121
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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 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 (GE). The effective Young 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.
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Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Singh, S. K.; Goverapet Srinivasan, S.; Neek Amal, M.; Costamagna, Sebastian; Adri C. T. Van Duin; et al.; Thermal properties of fluorinated graphene; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 10; 3-2013; 104114-104114
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