Stability of Carbon−Nitrogen Cages in Fourfold Symmetry

Molecules consisting entirely of nitrogen have been studied extensively for their potential as high-energy density materials (HEDM). Many nitrogen molecules previously studied have low-energy dissociation routes and are therefore too unstable to serve as practical HEDM. However, the incorporation of heteroatoms into a nitrogen structure can have stabilizing effects. Theoretical calculations are carried out on a sequence of high-energy cages with carbon and nitrogen. Density functional theory (B3LYP), perturbation theory (MP2 and MP4), and coupled-cluster theory (CCSD(T)) are used in conjunction with the correlation-consistent basis sets of Dunning. Stability trends as a function of molecule size are calculated and discussed.