Frustration effects and microscopic growth mechanisms for BN nanotubes

摘要: Using ab initio molecular dynamics simulations, we have studied the growth mechanisms of boron-nitride (BN) nanotubes. In this experimental conditions temperature, behavior single-wall BN nanotubes strongly depends on their helicity. Open-ended "zigzag" tubes close into an amorphouslike tip, preventing further growth. "armchair" case, formation squares traps tip a flat cap able to revert growing hexagonal network by incorporating incoming atoms. These findings are related greater stability B-N bonds as compared B-B or N-N bonds.