Interpretations and DFT calculations for polypropylene/cupper oxide nanosphere

Abstract

The electronic properties of polymers and polymers reacting with metal oxides can be studied using molecular modeling. Polypropylene (PP) is a synthetic, thermoplastic polymer with high electrical resistivity in this sense. The effect of the addition of metal oxides such as copper oxide (CuO) on the electronic properties of PP was investigated using a computational analysis based on density functional theory. To research PP electronic properties and PP/CuO nanocomposite, DFT theory at B3LYB/6-311g (d, p) level was chosen. The addition of nanosphere metal oxide increased the reactivity of the studied model structures for nanocomposite, according to the results of total dipole moment (TDM) and HOMO/LUMO bandgap energy calculations. Because of the interaction of metal oxide with the original polymer, the energy bandgap values decreased.