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Title: | Description of a migrating proton embedded in an electron gas |
Authors: | Vincent, Rémi; Lodder, Adri; Nagy, Istvan; Echenique, Pedro M. ![]() |
Keywords: | Migrating protons Electron gas Scattering potential Doubly populated bound states Single occupancy Dipolar backflow patterns Self-consistent potential |
Issue Date: | 24-Jun-2008 |
Publisher: | Institute of Physics Publishing |
Citation: | J. Phys.: Condens. Matter 20, 285218 (2008) |
Abstract: | 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. |
Description: | 7 pages, 7 figures.-- Printed version published on Jul 16, 2008. |
Publisher version (URL): | http://dx.doi.org/10.1088/0953-8984/20/28/285218 |
URI: | http://hdl.handle.net/10261/8515 |
DOI: | http://dx.doi.org/10.1088/0953-8984/20/28/285218 |
ISSN: | 0953-8984 |
Appears in Collections: | (CFM) Artículos |
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