English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/45982
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Non-reactive scattering of N2 from the W(110) surface studied with different exchange–correlation functionals

AutorGeethalakshmi, K. R. ; Juaristi, J. I.; Díez Muiño, Ricardo ; Alducin Ochoa, Maite
Fecha de publicación2011
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 13(10): 4357-4364 (2011)
ResumenThe non-reactive scattering of N2 from the W(110) surface is studied with six dimensional (6D) classical dynamics and two distinct potential energy surfaces (PES). Here, we use the PESs calculated with density functional theory and two different exchange–correlation functionals, the PW91 [J. E. Perdew et al., Phys. Rev. B, 1992, 46, 6671] and the RPBE [B. Hammer et al., Phys. Rev. B, 1999, 59, 7413]. By analyzing the final rotational state and angular distributions, we extract information on the characteristics of the two PESs in the 6D configurational space. Comparison of the theoretical results with the available experimental data provides detailed information on the validity of each functional. In general, the PW91 PES is more corrugated than the RPBE one in all the configurational space, meaning that there is a stronger dependence of the potential energy on the molecular orientation and position over the surface unit cell. Furthermore, we find that the larger corrugation and the less repulsive character exhibited by the PW91 PES seems to be realistic at distances above the chemisorption well. In contrast, the less corrugated RPBE PES performs better in the region below the chemisorption well.
Descripción8 páginas, 8 figuras, 1 tabla.-- El Pdf del artículo es la versión post-print.
Versión del editorhttp://dx.doi.org/10.1039/C0CP02250K
URIhttp://hdl.handle.net/10261/45982
DOI10.1039/C0CP02250K
ISSN1463-9076
E-ISSN1463-9084
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
geetha2010resub14dec.pdf348,25 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.