Coalescence of B _nN _n fullerenes: A new pathway to produce boron nitride nanotubes with small diameter

摘要

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 B _nN _n (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.