Thermal properties of fluorinated graphene

Autores
Singh, S. K.; Goverapet Srinivasan, S.; Neek Amal, M.; Costamagna, Sebastian; Adri C. T. Van Duin; Peeters, F. M.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Singh, S. K.. Universiteit Antwerpen. Department of Physics; Bélgica
Fil: Goverapet Srinivasan, S.. State University Of Pennsylvania; Estados Unidos
Fil: Neek Amal, M.. Universiteit Antwerpen. Department of Physics; Bélgica
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
Fil: Adri C. T. Van Duin. State University Of Pennsylvania; Estados Unidos
Fil: Peeters, F. M.. Universiteit Antwerpen. Department of Physics; Bélgica
Materia
Graphene
Thermal Properites
Mechanical Properties
Molecular Dynamics Simulations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5917
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Thermal properties of fluorinated grapheneSingh, S. K.Goverapet Srinivasan, S.Neek Amal, M.Costamagna, SebastianAdri C. T. Van DuinPeeters, F. M.GrapheneThermal ProperitesMechanical PropertiesMolecular Dynamics Simulationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Large 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.Fil: Singh, S. K.. Universiteit Antwerpen. Department of Physics; BélgicaFil: Goverapet Srinivasan, S.. State University Of Pennsylvania; Estados UnidosFil: Neek Amal, M.. Universiteit Antwerpen. Department of Physics; BélgicaFil: 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; BélgicaFil: Adri C. T. Van Duin. State University Of Pennsylvania; Estados UnidosFil: Peeters, F. M.. Universiteit Antwerpen. Department of Physics; BélgicaAmerican Physical Society2013-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5917Singh, 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; 104114-1041141098-0121enginfo:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.104114info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.87.104114info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/abs/1303.2258v1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:41:49Zoai:ri.conicet.gov.ar:11336/5917instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:41:50.031CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Thermal properties of fluorinated graphene
title Thermal properties of fluorinated graphene
spellingShingle Thermal properties of fluorinated graphene
Singh, S. K.
Graphene
Thermal Properites
Mechanical Properties
Molecular Dynamics Simulations
title_short Thermal properties of fluorinated graphene
title_full Thermal properties of fluorinated graphene
title_fullStr Thermal properties of fluorinated graphene
title_full_unstemmed Thermal properties of fluorinated graphene
title_sort Thermal properties of fluorinated graphene
dc.creator.none.fl_str_mv Singh, S. K.
Goverapet Srinivasan, S.
Neek Amal, M.
Costamagna, Sebastian
Adri C. T. Van Duin
Peeters, F. M.
author Singh, S. K.
author_facet Singh, S. K.
Goverapet Srinivasan, S.
Neek Amal, M.
Costamagna, Sebastian
Adri C. T. Van Duin
Peeters, F. M.
author_role author
author2 Goverapet Srinivasan, S.
Neek Amal, M.
Costamagna, Sebastian
Adri C. T. Van Duin
Peeters, F. M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Graphene
Thermal Properites
Mechanical Properties
Molecular Dynamics Simulations
topic Graphene
Thermal Properites
Mechanical Properties
Molecular Dynamics Simulations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Singh, S. K.. Universiteit Antwerpen. Department of Physics; Bélgica
Fil: Goverapet Srinivasan, S.. State University Of Pennsylvania; Estados Unidos
Fil: Neek Amal, M.. Universiteit Antwerpen. Department of Physics; Bélgica
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
Fil: Adri C. T. Van Duin. State University Of Pennsylvania; Estados Unidos
Fil: Peeters, F. M.. Universiteit Antwerpen. Department of Physics; Bélgica
description 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.
publishDate 2013
dc.date.none.fl_str_mv 2013-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5917
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
1098-0121
url http://hdl.handle.net/11336/5917
identifier_str_mv 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
1098-0121
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.104114
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.87.104114
info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/abs/1303.2258v1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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