Ab Initio Quantum Chemistry Study of Nitrogen Cages N_2n(n=12-18)

Ab initio quantum mechanical method has been applied to nitrogen cages N_ 2n (n=12-18). Full geometry optimization, harmonic vibrational frequency and thermodynamics data for eight structures of nitrogen cages N_ 2n (n=12-18) were performed at the HF/cc-pVDZ level. Cage N_ 24 (D_ 6d ), N_ 24 (O_h), N_ 26 (D_ 6d ), N_ 28 (T_d), N_ 30 (D_ 5h ), N_ 32 (D_ 3d ), N_ 36 (D_ 2d ) and N_ 36 (D_ 6h ) were found to be local minima on the potential energy surfaces. The computational results show that all the bond lengths of the eight structures are close to 0.145 nm and their bond energies E_ N-N are near to the experimental data of N-N single-bond. In addition, the thermochemical data of these nitrogen cages indicated that they are stable. It suggests that they are candidates for high energy density materials.