Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
In this work, we added Cl, Br, and F atoms to the phosphate-silicate (PHS) molecule using the density functional theory (DFT) approach using a 6-31G basis set and the B3LYP level of theory. Numerous characteristics, including HOMO-LUMO, reduced density gradient (RDG), density of states (DOS), non-co...
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| Principais autores: | , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Iranian Chemical Science and Technologies Association
2024-10-01
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| Serier: | Journal of Chemistry Letters |
| Fag: | |
| Online adgang: | https://www.jchemlett.com/article_204228_6c231bbc285b137707bd9e48b306202a.pdf |
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