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Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT

The structure, thermodynamic and mechanical properties of becquerelite mineral, Ca(UO(2))(6)O(4)(OH)(6)·8H(2)O, were studied by means of theoretical solid-state calculations based on density functional theory using plane waves and pseudopotentials. The positions of the hydrogen atoms in the unit cel...

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Detalles Bibliográficos
Autores principales: Colmenero, Francisco, Fernández, Ana María, Timón, Vicente, Cobos, Joaquin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9082112/
https://www.ncbi.nlm.nih.gov/pubmed/35539173
http://dx.doi.org/10.1039/c8ra04678f