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...

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Detalles Bibliográficos
Autores principales: Hellström, Matti, Jorner, Kjell, Bryngelsson, Maria, Huber, Stefan E., Kullgren, Jolla, Frauenheim, Thomas, Broqvist, Peter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3753033/
https://www.ncbi.nlm.nih.gov/pubmed/23991228
http://dx.doi.org/10.1021/jp404095x

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