Theoretical prediction for the encapsulation of TiO2 nanoparticles into carbon nanotubes

Carbon nanotubes and titanium dioxide nanoparticles (TiO₂) are well-known nanostructures which offer the means to create many new and novel nanoscale devices. The encapsulation of a TiO₂ molecule into a single-walled carbon nanotube may provide the ideas for the development in targeted drug delivery process. This paper aims to investigate the relation between the potential molecular interaction energy of the system versus the radii of TiO₂ molecule and the nanotube. The Lennard-Jones potential function together with the continuous approximation is employed to determine the molecular interaction energy between the TiO₂ molecule and the carbon nanotube. The suction energy, which is the energy acquired by the molecule in the encapsulation, for a particular TiO₂ molecular radius is presented. An accumulation of TiO₂ clusters at only one end of the open nanotube is observed in experiments, so the interaction energy between two TiO₂ nanoparticles is also examined. The results presented here are based on work by the present authors appearing in [1, 2].