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
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author Chruszcz-Lipska, Katarzyna
Szostak, Elżbieta
Zborowski, Krzysztof Kazimierz
Knapik, Ewa
author_facet Chruszcz-Lipska, Katarzyna
Szostak, Elżbieta
Zborowski, Krzysztof Kazimierz
Knapik, Ewa
author_sort Chruszcz-Lipska, Katarzyna
collection PubMed
description 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 the assumed models at the level of theory DFT/B3LYP/6-31+g*, the theoretical infrared spectra of lithium halides (LiF, LiCl and LiBr) were calculated for the first time. Additionally, measurements of experimental far-infrared (FIR) spectra were performed for these salts. All the obtained theoretical values were compared with experimental data obtained by us and those available in the literature.
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spelling pubmed-104194432023-08-12 Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT) Chruszcz-Lipska, Katarzyna Szostak, Elżbieta Zborowski, Krzysztof Kazimierz Knapik, Ewa Materials (Basel) Article 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 the assumed models at the level of theory DFT/B3LYP/6-31+g*, the theoretical infrared spectra of lithium halides (LiF, LiCl and LiBr) were calculated for the first time. Additionally, measurements of experimental far-infrared (FIR) spectra were performed for these salts. All the obtained theoretical values were compared with experimental data obtained by us and those available in the literature. MDPI 2023-07-30 /pmc/articles/PMC10419443/ /pubmed/37570056 http://dx.doi.org/10.3390/ma16155353 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Chruszcz-Lipska, Katarzyna
Szostak, Elżbieta
Zborowski, Krzysztof Kazimierz
Knapik, Ewa
Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
title Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
title_full Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
title_fullStr Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
title_full_unstemmed Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
title_short Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
title_sort study of the structure and infrared spectra of lif, licl and libr using density functional theory (dft)
topic Article
url 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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AT zborowskikrzysztofkazimierz studyofthestructureandinfraredspectraoflifliclandlibrusingdensityfunctionaltheorydft
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