Artículo
A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
Fecha de publicación:
05/2011
Editorial:
Trade Science
Revista:
Physical Chemistry
ISSN:
0974-7524
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found adsorption energies ranging from -479 kJmol -1 , for a top site on a Pd( 111) surface, to -804 kJmol -1 , for a hollow-hcp site for Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(PLAPIQUI)
Articulos de PLANTA PILOTO DE INGENIERIA QUIMICA (I)
Articulos de PLANTA PILOTO DE INGENIERIA QUIMICA (I)
Citación
Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Sanchez, Miguel Dario; A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium; Trade Science; Physical Chemistry; 6; 4; 5-2011; 175-181
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