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Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!
[Image: see text] In this work, we have computed the exfoliation energy (the energy required to separate a single layer from the bulk structure), the interlayer distance, and the thermodynamic state functions for representative layered inorganic minerals such as Brucite, Portlandite, and Kaolinite,...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009511/ https://www.ncbi.nlm.nih.gov/pubmed/32609519 http://dx.doi.org/10.1021/acs.jctc.0c00149 |