Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

The data given in the paper were obtained using CASTEP based on the density functional theory (DFT) applying a basis set of plane waves and PBE exchange-correlation functional. Van der Waals interactions were considered by the Grimme-D2 semi-empirical correction. The data include the optimized geome...

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Detalles Bibliográficos
Autores principales: Kasprzhitskii, Anton, Kruglikov, Alexander, Ermolov, Yakov, Lazorenko, Georgy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10590720/
https://www.ncbi.nlm.nih.gov/pubmed/37876746
http://dx.doi.org/10.1016/j.dib.2023.109668

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10590720/
https://www.ncbi.nlm.nih.gov/pubmed/37876746
http://dx.doi.org/10.1016/j.dib.2023.109668

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