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...

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Detalles Bibliográficos
Autores principales: Chruszcz-Lipska, Katarzyna, Szostak, Elżbieta, Zborowski, Krzysztof Kazimierz, Knapik, Ewa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10419443/
https://www.ncbi.nlm.nih.gov/pubmed/37570056
http://dx.doi.org/10.3390/ma16155353

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