Chandra, Amalendu ; Marx, Dominik (2007) Creating interfaces by stretching the solvent is key to metallic ammonia solutions Angewandte Chemie International Edition, 46 (20). pp. 3676-3679. ISSN 1433-7851
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/anie.20...
Related URL: http://dx.doi.org/10.1002/anie.200604431
Abstract
Where are the solvated electrons in strongly metallic lithium/ammonia solutions? Ab initio simulations show that they are not preferentially localized close to the void centers (red sphere) but accumulate at the void/solvent interface (blue isosurfaces). Furthermore, void formation itself can be reproduced by simply "stretching" pure ammonia, without any unbound electrons.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Ab Initio Calculations; Ammonia; Electronic Structure; Interfaces; Lithium; Molecular Dynamics |
| ID Code: | 6124 |
| Deposited On: | 19 Oct 2010 10:55 |
| Last Modified: | 19 Oct 2010 10:55 |
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