Freestanding (3,0) boron nitride nanotube: Expected to be stable well over room temperature

By semiempirical molecular dynamics simulations and ab initio total energy calculations, the freestanding (3,0) boron nitride nanotube (BNNT) with a diameter of 2.7 Å is expected to be stable well over room temperature with remarkably higher stability than the experimentally reported (2,2) carbon nanotube. We elucidate the underlying physics by examining the variation in surface dipole and charge reordering driven by geometrical relaxation. In addition, the (3,0) BNNT can become globally stable when encapsulated in a larger BNNT.