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

We apply first-principles calculations to study the structural and electron ic properties of a boron nitride fullerene-like cluster, B36N36. This clust er has shape and dimensions comparable to those of a single-shelled BN full erene recently produced in an electron-beam irradiation experiment. The cal culations show that B36N36 is energetically less favorable than C-60, when both are compared to nanotube structures. This is consistent with the exper imental difficulty to obtain BN fullerenes. On the other hand, B36N36 prese nts a large energy gap, larger in fact than that of a BN nanotube of the sa me diameter. This is an indication that the molecule is a stable one, once it is formed. (C) 1999 American Institute of Physics. [S0003-6951(99)04427- 7].