Structure and stability of (BN)n clusters

The structures of (BN)(n) (n = 1 similar to 16) clusters were studied by using Hartree-Fock (HF), B3LYP of density functional theory (DFT) and second order perturbation theory MP2 method with basis set of 6-31G(d). The geometries, natural bond orbital (NBO electron structures, vibrational spectra, binding energies, nucleus independent chemical,shifts (NICS) and energy secondary differences of ring and cage structures were discussed at the same level. The relationship between structure and stability was obtained. The results obtained from these. three theoretical methods were also compared.