Artículo
Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
Fecha de publicación:
11/2012
Editorial:
Elsevier Science
Revista:
Applied Surface Science
ISSN:
0169-4332
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Graphene
,
Dft
,
Pd
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Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
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
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