Electrostatic-based model for alumina surfaces
β Scribed by F.H. Streitz; J.W. Mintmire
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 489 KB
- Volume
- 253
- Category
- Article
- ISSN
- 0040-6090
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π SIMILAR VOLUMES
A previously proposed electrostatic model for physisorption at ionic solids is extended to multiple adsorption of small molecules. A new algorithm is developed to avoid interpenetration of the interacting systems. The geometry optimization procedure is described. Ab initio calculations are used for
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