Interfacial properties of a ZnO/PTFE composite from density functional tight-binding simulations.

Metal-oxide-reinforced plastic nanocomposites are widely used in high-tech industries, but the reinforcement mechanism of the metal oxide is not fully understood. Here we investigate the interfacial properties of a zinc-oxide-reinforced amorphous polytetrafluoroethylene (a-PTFE) composite as a prototype for such composites using superlattice modeling and density functional tight-binding molecular dynamics simulations. To study the ZnO/a-PTFE composites, the superlattice supercells are built using a ZnO (112̄0) surface supercell and a-PTFE layer with an experimental density of 1.