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Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
The paper presents a study of the crystal structure of anhydrous halides LiF, LiCl and LiBr using density functional theory. Models composed of 125 atoms were used for this study. The theoretical values of the lattice parameters and the distribution of charges in the crystals were determined. Using...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10419443/ https://www.ncbi.nlm.nih.gov/pubmed/37570056 http://dx.doi.org/10.3390/ma16155353 |