Dynamics of fullerene self-insertion into carbon nanotubes in water

Abstract

The dynamics of fullerene self-insertion into carbon nanotubes in water are studied by molecular dynamics simulations. It is revealed that the van der Waals interaction between the nanotube and fullerene introduces a spontaneous insertion of fullerene molecule inside the nanotube in the presence of water molecules when the initial separation between the nanotube and the fullerene is less than a critical distance. It is also demonstrated that the insertion process is strongly dependent upon the radius of the nanotubes and does not show a significant dependence upon the temperature or the length of the nanotubes. The study suggests possible bottom-up self-assembly of novel nanostructures like peapod (one or more fullerene molecules inside a carbon nanotube), which has great potential in the fields of nano-oscillator and futuristic quantum information processor.