A theoretical study of saturated sp3 nitrogen rings

Ab initio calculations on molecular structures composed of hexagonal rings of sp3-hybridated nitrogen atoms (the external nitrogen atoms being saturated with hydrogens) are presented. All the studied systems are local minima on the potential energy surface, and dissociate producing nitrogen dimer and ammonia in different proportions. A periodic Hartree-Fock study of the infinite layer is also presented, and it is shown that the molecular structural parameters quickly converge towards the infinite-system values. Accordingly to the computed dissociation energies, these systems have a very high energy content.