Ab initio calculations on the structure and properties of hexagonal boron nitrides

Ab initio calculations were performed on stacked hexagonal boron nitride (h-BN) rings, (B3N3)n [n = 1–10]. These species were investigated using Hartree–Fock, Møller–Plesset second-order perturbation theory and density-functional theory methods with the 6–31G(d) basis set. Geometry optimizations were performed followed by frequency calculations. These structures are stable using gas phase molecular orbital theory and are extremely high in energy. Semiconducting behavior was not found as determined through quantum mechanical calculations. Estimates of bond dissociation energies between rings were found to be ∼700 kJ mol−1. Electron density contour plots elucidate bonding patterns where some p-like character is mixed and covalent bonding is overwhelmingly observed.