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dc.contributor.author
Dappe, Y. J.
dc.contributor.author
Bolcatto, Pablo Guillermo
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dc.contributor.author
Flores, F.
dc.contributor.author
Ortega, J.
dc.date.available
2017-04-04T19:03:15Z
dc.date.issued
2012-04
dc.identifier.citation
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
dc.identifier.issn
0953-8984
dc.identifier.uri
http://hdl.handle.net/11336/14779
dc.description.abstract
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
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Iop Publishing
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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
Van Der Waals
dc.subject
Graphene
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
Dynamical screening of van der Waals interaction between graphene layers
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-03-22T15:19:15Z
dc.journal.volume
24
dc.journal.number
42
dc.journal.pagination
424208
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Londres
dc.description.fil
Fil: Dappe, Y. J.. Service de Physique de l´etat Conndensé. DSM/IRAMIS/SPEC; Francia
dc.description.fil
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
dc.description.fil
Fil: Flores, F.. Universidad Autónoma de Madrid; España
dc.description.fil
Fil: Ortega, J.. Universidad Autónoma de Madrid; España
dc.journal.title
Journal Of Physics: Condensed Matter
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/0953-8984/24/42/424208
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/24/42/424208/meta
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