Stability, geometry, and electronic structure of the boron nitride B36N36 fullerene

Abstract

We apply first-principles calculations to study the structural and electronic properties of a boron nitride fullerene-like cluster, B36N36. This cluster has shape and dimensions comparable to those of a single-shelled BN fullerene recently produced in an electron-beam irradiation experiment. The calculations show that B36N36 is energetically less favorable than C60, when both are compared to nanotube structures. This is consistent with the experimental difficulty to obtain BN fullerenes. On the other hand, B36N36 presents a large energy gap, larger in fact than that of a BN nanotube of the same diameter. This is an indication that the molecule is a stable one, once it is formed.