Molecular dynamics simulation of C 60 encapsulated in boron nitride nanotubes

We investigate the C 60 chain encapsulated in boron nitride (BN) nanotubes using molecular‐dynamics simulation. The most favorable BN nanotubes for encapsulation of C 60 molecules are (10, 10) and (17, 0) with energy gains of 3.83 and 3.61 eV per C 60 for ( n , n ) and ( n , 0) BN nanotubes, respectively. For the diffusion of a C 60 into the tube, the position of atoms of a C 60 must be not located above the outer wall of the BN nanotube. The C 60 located above the outer wall is quickly absorbed and moves on the surface of the tube. The C 60 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 C 60 outside the (10, 10) BN nanotube, which is above 3.92 eV. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)