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Título: | Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces |
Autor: | Juaristi Oliden, Joseba Iñaki CSIC ORCID; Alducin Ochoa, Maite CSIC ORCID ; Díez Muiño, Ricardo CSIC ORCID ; 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 | Editor: | American Physical Society | Citación: | Physical Review Letters 100, 116102 (2008). | Resumen: | We 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 editor: | http://dx.doi.org/10.1103/PhysRevLett.100.116102 | URI: | http://hdl.handle.net/10261/7309 | DOI: | 10.1103/PhysRevLett.100.116102 | ISSN: | 0031-9007 |
Aparece en las colecciones: | (CFM) Artículos |
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Role_of_electron.pdf | 425,93 kB | Adobe PDF | Visualizar/Abrir |
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