Molecular dynamics simulation of C60 encapsulated in boron nitride nanotubes

We investigate the C60 chain encapsulated in boron nitride (BN) nanotubes using molecular‐dynamics simulation. The most favorable BN nanotubes for encapsulation of C60 molecules are (10, 10) and (17, 0) with energy gains of 3.83 and 3.61 eV per C60 for (n, n) and (n, 0) BN nanotubes, respectively. For the diffusion of a C60 into the tube, the position of atoms of a C60 must be not located above the outer wall of the BN nanotube. The C60 located above the outer wall is quickly absorbed and moves on the surface of the tube. The C60 absorbed on the surface is not spontaneously encapsulated inside the tube, which is due to the energy barrier (0.48 eV) of the edge of the BN nanotube. We also calculate the energy barrier for drawing C60 outside the (10, 10) BN nanotube, which is above 3.92 eV. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)