Comparison of C₆₀encapsulations into carbon and boron nitride nanotubes

This work, by means of molecular dynamics simulations, shows that the features of C 60 encapsulation into boron nitride nanotubes (BNNTs) are similar to the features of that into carbon nanotubes (CNTs), whereas the encapsulating and the internal dynamics of the C 60 @BNNT are different from those of the C 60 @CNT. Since the C 60 encapsulation into the BNNTs is energetically more stable than that into the CNTs and the suction force on the C 60 molecule induced by the BNNTs is higher than that by the CNTs, the C 60 encapsulation into the BNNT is achieved faster than that into the CNT. The internal dynamics of the C 60 molecule inside the BNNT is also different from that inside the CNT, because the C 60 @CNT system includes only one long range interaction of C–C whereas the C 60 @BNNT system includes both C–B and C–N long range interactions. Because of the difference of the binding energies and the equilibrium distances between C–B and C–N, the C 60 molecule frequently collided against the BNNT wall in molecular dynamics simulations. At low temperature, the energy dissipation of the C 60 @CNT system mainly occurred at both end edges of the CNT, where the C 60 molecule is under restoring (or sucking-in) forces. Energy dissipation of the C 60 @BNNT resulted from collisions against the BNNT wall as well as at both end edges of the BNNT.