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An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System
[Image: see text] We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used t...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3753033/ https://www.ncbi.nlm.nih.gov/pubmed/23991228 http://dx.doi.org/10.1021/jp404095x |