Computational notes on the effect of (Li-Na-K) on calcium zinc phosphate oxide glasses

Abstract

A model molecule for P4 O10-ZnO-CaO is constructed to build Calcium Zinc Phosphate Oxide glasses. Then the effect of alkalis Li; Na and K upon the model molecule is studied with ab initio Hartree-Fockat HF/3-21G** level of theory. The overall aim is to evaluate the electronic properties of both the model molecules and alkali substituted molecules. The calculated parameters, including highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO) bandgap energies; Total dipole moment (TDM) and molecular electrostatic potentials (MESP) are calculated. It has also been observed that the calculated TDM of the glassy system P4 O10-ZnO-CaO is increased while the HOMOH/LUMO band gap is decreased as an indication for the reactivity of the studied model molecules. The active sites for the studied models are described by the calculated MESP, which is confirming the results of both TDM and HOMO/LUMO.