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Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO(3)F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)
The present work applied the methods of density functional theory and the van der Waals interaction PBE + D3(BJ) on the basis of localized orbitals of the CRYSTAL17 package. It featured the effect of interactions between structural elements of fluorocarbonates ABCO(3)F (A: K, Rb, Cs; B: Mg, Ca, Sr,...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9607192/ https://www.ncbi.nlm.nih.gov/pubmed/36296432 http://dx.doi.org/10.3390/molecules27206840 |