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Título

The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces

Autor Bocan, Gisela A.; Díez Muiño, Ricardo ; Alducin Ochoa, Maite ; Busnengo, Heriberto Fabio; Salin, Antoine
Palabras clave Adsorption
Density functional theory
Dissociation
Nitrogen
Potential energy surfaces
Reaction kinetics theory
Surface chemistry
Tungsten
Fecha de publicación 16-abr-2008
EditorAmerican Institute of Physics
Citación Journal of Chemical Physics 128, 154704 (2008).
ResumenWe study the dissociative adsorption of N2 on W(100) and W(110) by means of density functional theory and classical dynamics. Working with a full six-dimensional adiabatic potential energy surface (PES), we find that the theoretical results of the dynamical problem strongly depend on the choice of approximate exchange-correlation functional for the determination of the PES. We consider the Perdew-Wang-91 [Perdew et al., Phys. Rev. B 46, 6671 (1992)] and Perdew-Burke-Ernzerhof (RPBE) [Hammer et al., Phys. Rev. B 59, 7413 (1999)] functionals and carry out a systematic comparison between the dynamics determined by the respective PESs. Even though it has been shown in earlier works that the RPBE may provide better values for the chemisorption energies, our study brings evidence that it gives rise to a PES with excessive repulsion far from the surface.
Descripción 8 pages.-- PACS nrs.: 68.43.Mn, 82.65.+r, 82.30.Lp.
Versión del editorhttp://dx.doi.org/10.1063/1.2897757
URI http://hdl.handle.net/10261/7423
DOI10.1063/1.2897757
ISSN0021-9606
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