Ab initio calculations of structure and stability of small boron nitride clusters

Clusters of boron nitride BxNx (x = 1–4, 12, 15, 30) were investigated by the Hartree-Fock and density functional methods using the 6-31G* basis. It was found that linear, cyclic, and shell structures are stable against minor deformations of the BxNx cluster. Inclusion of electron correlation in calculation markedly changes the electron density distribution and the structure of the clusters.