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Título: | Description of a migrating proton embedded in an electron gas |
Autor: | Vincent, Rémi; Lodder, Adri; Nagy, Istvan; Echenique, Pedro M. CSIC ORCID | Palabras clave: | Migrating protons Electron gas Scattering potential Doubly populated bound states Single occupancy Dipolar backflow patterns Self-consistent potential |
Fecha de publicación: | 24-jun-2008 | Editor: | Institute of Physics Publishing | Citación: | J. Phys.: Condens. Matter 20, 285218 (2008) | Resumen: | The direct force on a migrating proton embedded in an electron gas is calculated by implementing recently derived theoretical expressions for this quantity. A self-consistent Kohn–Sham calculation of the scattering potential leads to a doubly populated bound state and a sign change of the direct charge at lower electron densities. A self-consistent calculation under the constraint of single occupancy leads to positive values for all densities. This result is supported by employing constrained model potentials as well. A special constraint on the screening of a proton, related to the strength of the dipolar backflow pattern around it, results in a fairly constant value around unity for the direct charge in the whole metallic density range. Results based on square-well model potentials with prefixed width and depth show a lowering of the direct charge as soon as a bound state is formed. An open question remains regarding the completeness of the formalism in view of the fact that no cancellation of the direct charge is found for a system with a bound state. | Descripción: | 7 pages, 7 figures.-- Printed version published on Jul 16, 2008. | Versión del editor: | http://dx.doi.org/10.1088/0953-8984/20/28/285218 | URI: | http://hdl.handle.net/10261/8515 | DOI: | 10.1088/0953-8984/20/28/285218 | ISSN: | 0953-8984 |
Aparece en las colecciones: | (CFM) Artículos |
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