On the Spectroscopic Analyses of Polytetrafluoroethylene Coated with Nano ZnO and SiO2

Abstract

On polytetrafluoroethylene (PTFE) polymer nanocomposites coated with basically two metal oxides (MOs), SiO2 and ZnO, as well as a mixture of the two MOs, density functional theory (DFT) computations were performed. The B3LYPL/LAN2DZ model was used to evaluate PTFE polymer nano composites suggested model structures. The physical and electrical properties of PTFE modified on surface with ZnO and SiO2 coated layer by layer change Total dipole moment (TDM) and HOMO/LUMO band gap energy ∆Eto be 13.0082 Debye and 0.6889 eV, respectively. Moreover, TDM and band gap energy (∆E) improved to 10.6053 Debye and 0.2727 eV, respectively, when the nanofiller was increased to 8 atoms. In addition, the results of the Molecular Electrostatic Potential (MESP) and the Quantitative Structure Activity Relationship (QSAR) showed that PTFE coated with ZnO and SiO2 improved electrical characteristics and thermal stability. As PTFE coated with ZnO and SiO2 layer by layer, all stability characteristics, including electrical and thermal stability, were enhanced. The improved PTFE can be used as a corrosion-inhibiting layer for astronaut suits, according to the predicted results.