Ab-initio study of localization of an excess electron in sodium halide clusters |
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Authors: | Jocelyne Giraud-Girard Daniel Maynau |
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Affiliation: | 1. Laboratoire de Physique Quantique, Université Paul Sabatier, 118 Route de Narbonne, F-31062, Toulouse Cedex, France
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Abstract: | The equilibrium geometries of Na n F n and Na n F n?1 are optimized forn=2, 3, 4 at the SCF level. The Na n F n molecules appear as formed by Na+ and F? ions. The paper studies the localization of the excess electron in the Na n F n?1 molecules. Na n F n?1 is obtained by removing from Na n F n a fluorine atom, and the excess electron takes the place of this lacking center, and allows a weak bond between the neighbouring Na atoms. Secondary minimum geometries, for which the excess electron has no defined place, are also studied. |
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