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 ۶-۳۱G basis set and the B۳LYP 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 (۰.۳۳۰ eV-۱) and electronegativity (۵.۱۱۷ eV), along with a lower energy gap (۳.۰۲۹ 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.

Keywords:

Phosphatesilicates , DFT , NCI , RDG , UV