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Comparison of C60 encapsulations into carbon and boron nitride nanotubes

This work, by means of molecular dynamics simulations, shows that the features of C60 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 C60@BNNT are different from those of the C60@CNT. Since the C60 encapsulation into the BNNTs is energetically more stable than that into the CNTs and the suction force on the C60 molecule induced by the BNNTs is higher than that by the CNTs, the C60 encapsulation into the BNNT is achieved faster than that into the CNT. The internal dynamics of the C60 molecule inside the BNNT is also different from that inside the CNT, because the C60@CNT system includes only one long range interaction of C–C whereas the C60@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 C60 molecule frequently collided against the BNNT wall in molecular dynamics simulations. At low temperature, the energy dissipation of the C60@CNT system mainly occurred at both end edges of the CNT, where the C60 molecule is under restoring (or sucking-in) forces. Energy dissipation of the C60@BNNT resulted from collisions against the BNNT wall as well as at both end edges of the BNNT.