Thermal properties of fluorinated graphene

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

doi:10.1103/PhysRevB.87.104114

Thermal properties of fluorinated graphene

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

Research output: Contribution to journal › Article › peer-review

124 Scopus citations

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 language	English (US)
Article number	104114
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	87
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.87.104114
State	Published - Mar 29 2013

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.87.104114

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title = "Thermal properties of fluorinated graphene",

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 {\^a}{\OE}",

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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

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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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UR - https://www.scopus.com/pages/publications/84875723747#tab=citedBy

U2 - 10.1103/PhysRevB.87.104114

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M3 - Article

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JF - Physical Review B - Condensed Matter and Materials Physics

IS - 10

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ER -

Thermal properties of fluorinated graphene

Abstract

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