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First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO(4))(3) (A = C(6)H(14)N(2)(2+), C(4)H(12)N(2)(2+), C(6)H(14)N(2)O(2+); M = Na(+), K(+))
Density functional theory (DFT) simulations were conducted to study the crystal structures, and mechanical and electronic properties of a series of new energetic molecular perovskites, including (C(6)H(14)N(2))[Na(ClO(4))(3)], (C(6)H(14)N(2))[K(ClO(4))(3)], (C(4)H(12)N(2))[Na(ClO(4))(3)] and (C(6)H(...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9428670/ https://www.ncbi.nlm.nih.gov/pubmed/36128377 http://dx.doi.org/10.1039/d2ra03407g |