Dynamical screening of van der Waals interaction between graphene layers

Autores
Dappe, Y. J.; Bolcatto, Pablo Guillermo; Flores, F.; Ortega, J.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the Linear Combination of Atomic Orbitals -Orbital Occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as a sum of a weak chemical interaction between graphene layers plus the van der Waals interaction [1]. In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp3d5 basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomiclike orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces the van der Waals energy between graphene layers by 22 meV/atom , which represents a 40% reduction in the van der Waals interaction. Taking into account this dynamical screening, we obtain a graphene-graphene interaction of 64 meV/atom, in good agreement with the experimental evidence. 2
Fil: Dappe, Y. J.. Service de Physique de l´etat Conndensé. DSM/IRAMIS/SPEC; Francia
Fil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral. Facultad de Humanidades y Ciencias; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Flores, F.. Universidad Autónoma de Madrid; España
Fil: Ortega, J.. Universidad Autónoma de Madrid; España
Materia
Van Der Waals
Graphene
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:11336/14779
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Dynamical screening of van der Waals interaction between graphene layersDappe, Y. J.Bolcatto, Pablo GuillermoFlores, F.Ortega, J.Van Der WaalsGraphenehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the Linear Combination of Atomic Orbitals -Orbital Occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as a sum of a weak chemical interaction between graphene layers plus the van der Waals interaction [1]. In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp3d5 basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomiclike orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces the van der Waals energy between graphene layers by 22 meV/atom , which represents a 40% reduction in the van der Waals interaction. Taking into account this dynamical screening, we obtain a graphene-graphene interaction of 64 meV/atom, in good agreement with the experimental evidence. 2Fil: Dappe, Y. J.. Service de Physique de l´etat Conndensé. DSM/IRAMIS/SPEC; FranciaFil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral. Facultad de Humanidades y Ciencias; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Flores, F.. Universidad Autónoma de Madrid; EspañaFil: Ortega, J.. Universidad Autónoma de Madrid; EspañaIop Publishing2012-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/14779Dappe, Y. J.; Bolcatto, Pablo Guillermo; Flores, F.; Ortega, J.; Dynamical screening of van der Waals interaction between graphene layers; Iop Publishing; Journal Of Physics: Condensed Matter; 24; 42; 4-2012; 4242080953-8984enginfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/24/42/424208info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/24/42/424208/metainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T09:51:15Zoai:ri.conicet.gov.ar:11336/14779instacron: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:34982025-11-05 09:51:15.646CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamical screening of van der Waals interaction between graphene layers
title Dynamical screening of van der Waals interaction between graphene layers
spellingShingle Dynamical screening of van der Waals interaction between graphene layers
Dappe, Y. J.
Van Der Waals
Graphene
title_short Dynamical screening of van der Waals interaction between graphene layers
title_full Dynamical screening of van der Waals interaction between graphene layers
title_fullStr Dynamical screening of van der Waals interaction between graphene layers
title_full_unstemmed Dynamical screening of van der Waals interaction between graphene layers
title_sort Dynamical screening of van der Waals interaction between graphene layers
dc.creator.none.fl_str_mv Dappe, Y. J.
Bolcatto, Pablo Guillermo
Flores, F.
Ortega, J.
author Dappe, Y. J.
author_facet Dappe, Y. J.
Bolcatto, Pablo Guillermo
Flores, F.
Ortega, J.
author_role author
author2 Bolcatto, Pablo Guillermo
Flores, F.
Ortega, J.
author2_role author
author
author
dc.subject.none.fl_str_mv Van Der Waals
Graphene
topic Van Der Waals
Graphene
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the Linear Combination of Atomic Orbitals -Orbital Occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as a sum of a weak chemical interaction between graphene layers plus the van der Waals interaction [1]. In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp3d5 basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomiclike orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces the van der Waals energy between graphene layers by 22 meV/atom , which represents a 40% reduction in the van der Waals interaction. Taking into account this dynamical screening, we obtain a graphene-graphene interaction of 64 meV/atom, in good agreement with the experimental evidence. 2
Fil: Dappe, Y. J.. Service de Physique de l´etat Conndensé. DSM/IRAMIS/SPEC; Francia
Fil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral. Facultad de Humanidades y Ciencias; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Flores, F.. Universidad Autónoma de Madrid; España
Fil: Ortega, J.. Universidad Autónoma de Madrid; España
description The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the Linear Combination of Atomic Orbitals -Orbital Occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as a sum of a weak chemical interaction between graphene layers plus the van der Waals interaction [1]. In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp3d5 basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomiclike orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces the van der Waals energy between graphene layers by 22 meV/atom , which represents a 40% reduction in the van der Waals interaction. Taking into account this dynamical screening, we obtain a graphene-graphene interaction of 64 meV/atom, in good agreement with the experimental evidence. 2
publishDate 2012
dc.date.none.fl_str_mv 2012-04
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/11336/14779
Dappe, Y. J.; Bolcatto, Pablo Guillermo; Flores, F.; Ortega, J.; Dynamical screening of van der Waals interaction between graphene layers; Iop Publishing; Journal Of Physics: Condensed Matter; 24; 42; 4-2012; 424208
0953-8984
url http://hdl.handle.net/11336/14779
identifier_str_mv Dappe, Y. J.; Bolcatto, Pablo Guillermo; Flores, F.; Ortega, J.; Dynamical screening of van der Waals interaction between graphene layers; Iop Publishing; Journal Of Physics: Condensed Matter; 24; 42; 4-2012; 424208
0953-8984
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/24/42/424208
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/24/42/424208/meta
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 Iop Publishing
publisher.none.fl_str_mv Iop Publishing
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 13.087074

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