Molecular-dynamics simulation of defect formation energy in boron nitride nanotubes

We investigate the defect formation energy of boron nitride nanotubes (BNNTs) using molecular dynamics simulation. Although the defect with tetragon-octagon pairs (TOP) is favored in the flat BNNTs cap, BN clusters, and the growth of BNNTs, the formation energy of the TOP defect is significantly higher than that of the pentagon-heptagon pairs (PHP) defect in BNNTs. The PHP defect reduces the effect of the structural distortion caused by the TOP defect, in spite of homoelemental bonds. The instability of the TOP defect generates the structural transformation into BNNTs with no defect at about 1500 K. This mechanism shows that the TOP defect is less favored in case of BNNTs. (C) 2003 Elsevier B.V. All rights reserved.