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Título

Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces

Autor Juaristi, J. I.; Alducin Ochoa, Maite ; Díez Muiño, Ricardo ; Busnengo, Heriberto Fabio; Salin, Antoine
Palabras clave Surface and interface chemistry
Heterogeneous catalysis at surfaces
Interactions of atoms and molecules with surfaces
Molecule scattering from surfaces
Potential energy surfaces for chemical reactions
Fecha de publicación 20-mar-2008
EditorAmerican Physical Society
Citación Physical Review Letters 100, 116102 (2008).
ResumenWe quantitatively evaluate the contribution of electron-hole pair excitations to the reactive dynamics of H2 on Cu(110) and N2 on W(110), including the six dimensionality of the process in the entire calculation. The interaction energy between molecule and surface is represented by an ab initio six-dimensional potential energy surface. Electron friction coefficients are calculated with density functional theory in a local density approximation. Contrary to previous claims, only minor differences between the adiabatic and nonadiabatic results for dissociative adsorption are found. Our calculations demonstrate the validity of the adiabatic approximation to analyze adsorption dynamics in these two representative systems.
Descripción PACS nts.: 82.65.+r, 34.35.+a, 68.49.Df, 82.20.Kh.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevLett.100.116102
URI http://hdl.handle.net/10261/7309
DOI10.1103/PhysRevLett.100.116102
ISSN0031-9007
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