Systematic study of small BN clusters

Abstract

We performed a systematic investigation of the small BxNy $(x+y\leq 6)$ clusters using the ab initio Hartree-Fock scheme plus second-order perturbation theory. The nature of the potential energy surface extrema are analyzed through analytical total energy second derivatives. Ionization potentials, binding energies and the stability against some possible reaction mechanisms are calculated. Based on these results we propose that the growing process for these clusters is mainly due to the successive incorporation of BN molecules. A discussion of some mass spectrometry experimental results is also presented