Lightweight, Flexible and High Energies Absorption Property of PbO2 Doped Polymer Blend for Various Renewable Approaches

Abstract

This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO2) (78Atom) by using DFT at B3LYP level with bases set LanL2DZ. The electronic characteristics which contain total energy, cohesive energy, energy of highest occupied molecular orbital (HOMO), energy of lowest unoccupied molecular orbital (LUMO), energy gap, ionization potential, electronic affinity, hardness, softness, electronegativity and electrophilicity. The spectroscopic characteristics (IR, NMR and UV) for (PVA-PEG-PbO2) (78Atom) were investigated at the same large level of theory. The results showed that the functional used in the description of the studied molecular systems has been proved its validity in calculating the geometrical parameters and it is a suitable for studying the geometry optimization and calculating the HOMO and LUMO energies for the organic molecular systems. The final results indicated to the PVA-PEG-PbO2 structure can be considered as promising materials for various renewable energies approaches.