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dc.contributor.author
Quiroga, Matías Abel Oscar
dc.contributor.author
Cabeza, Gabriela Fernanda
dc.date.available
2017-10-10T17:12:56Z
dc.date.issued
2012-11
dc.identifier.citation
Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
; Elsevier Science; Applied Surface Science; 268; 11-2012; 11-15
dc.identifier.issn
0169-4332
dc.identifier.uri
http://hdl.handle.net/11336/26375
dc.description.abstract
To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt and Ni) we performed ab initio calculus in the frame of density functional theory with the exchange-correlation functional treated according to the Generalized Gradient Approximation (GGA). In order to avoid the problem that representthe complex interaction between the well formed graphene layer and the metallic surface, we recreate the carbon rings formation initial steps, by adding one by one carbon atoms over M(1 1 1) surface. With this strategy, the chemical bonding is always present until the graphene layer is wellformed, in which case the GGAneglects van derWaals dispersive forces.We investigate the electronic properties by studying the band structure and the density of states.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Graphene
dc.subject
Dft
dc.subject
Pd
dc.subject.classification
Física Nuclear
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2015-09-09T16:45:04Z
dc.journal.volume
268
dc.journal.pagination
11-15
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Quiroga, Matías Abel Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title
Applied Surface Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.apsusc.2012.11.081
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433212020399
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