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dc.contributor.author
Singh, S. K.
dc.contributor.author
Goverapet Srinivasan, S.
dc.contributor.author
Neek Amal, M.
dc.contributor.author
Costamagna, Sebastian
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dc.contributor.author
Adri C. T. Van Duin
dc.contributor.author
Peeters, F. M.
dc.date.available
2016-05-30T20:25:07Z
dc.date.issued
2013-03
dc.identifier.citation
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
dc.identifier.issn
1098-0121
dc.identifier.uri
http://hdl.handle.net/11336/5917
dc.description.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 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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Graphene
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Thermal Properites
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Mechanical Properties
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Molecular Dynamics Simulations
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Thermal properties of fluorinated graphene
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-05-27T19:42:14Z
dc.journal.volume
87
dc.journal.number
10
dc.journal.pagination
104114-104114
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
New York
dc.description.fil
Fil: Singh, S. K.. Universiteit Antwerpen. Department of Physics; Bélgica
dc.description.fil
Fil: Goverapet Srinivasan, S.. State University Of Pennsylvania; Estados Unidos
dc.description.fil
Fil: Neek Amal, M.. Universiteit Antwerpen. Department of Physics; Bélgica
dc.description.fil
Fil: Costamagna, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universiteit Antwerpen. Department of Physics; Bélgica
dc.description.fil
Fil: Adri C. T. Van Duin. State University Of Pennsylvania; Estados Unidos
dc.description.fil
Fil: Peeters, F. M.. Universiteit Antwerpen. Department of Physics; Bélgica
dc.journal.title
Physical Review B: Condensed Matter and Materials Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.104114
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.87.104114
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/abs/1303.2258v1
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