Spectroscopic Properties and Computational Studies of Phosphosilicate-Doped Compounds Including (F, Cl, Br)
Year: 2024
Type: article
Abstract: 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-covalent interaction (NCI) theory, and molecular electrostatic potential (MEP) maps, were determined. The PHS molecule was found to have the biggest softness (0.330 eV-1) and electronegativity (5.117 eV), along with a lower energy gap (3.029 eV). These features point to improved inhibitor efficiency, polarizability, and higher chemical activity. On the other hand, it also implies that compounds with pure PHS are less stable when analyzed through the lens of density functional theory, which results in a greater degree of chemical reactivity.
Institutions: University of Raparin, Fırat University, University of Halabja
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6945023739