Coalescence of BnNn fullerenes: A new pathway to produce boron nitride nanotubes with small diameter

Using density functional theory calculations, we predict that single-walled hemispherical-caped boron nitride (BN) nanotubes with small diameters can be produced via the coalescence of stable nanoclusters. Specifically, the assembly of BnNn, (n = 12, 24) clusters exhibiting particularly high stability and leading to armchair (3, 3) and (4, 4) BN nanotubes, respectively, are considered. The formed finite-length BN nanotubes have semiconducting properties with wide band gaps attractive to nano-device applications. (c) 2012 Elsevier B.V. All rights reserved.