Three Possible Encapsulation Mechanics of TiO2 Nanoparticles into Single-Walled Carbon Nanotubes

Abstract EN

Titanium dioxide nanoparticle (TiO2-NP) is widely used in manufactured nanomaterials such as sunscreens, cosmetics, drugs, and some food products.

It can be encapsulated in a single-walled carbon nanotube (SWNT) depending on their physical and chemical interactions.

On applying the Lennard-Jones potential function and the continuous approximation, we determine three encapsulation mechanisms for spherical shape TiO2-NP entering a tube: (i) head-on at the tube open end, (ii) around the edge of the tube open end, and (iii) through a defect opening on the tube wall.

The total potential energy of the system is obtained as an exact expression by performing double surface integrals.

We find that the TiO2-NP is most (least) likely to be encapsulated into a SWNT by head-on configuration (around the edge of the tube open end).

This encapsulation procedure is a potential application for targeted drug delivery.

For convenience, throughout this analysis all configurations are assumed to be in vacuum and the TiO2-NP is initially at rest.