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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2023
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| Materias: | |
| 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 |