Theoretical study on the cylinder-shaped N78 cage

Recent theoretical studies have suggested that the stabilizing factors for large nitrogen cages tend to favor more five-membered rings, more three-membered rings and cylindrical structure with large numbers of layers. Further studies of relative stability of the all-nitrogen molecule have prompted to figure out what brings about the stabilizing factors. Herein, the cylinder-shaped molecule of N78 (D3h) has been studied in detail. The geometry and energies are examined at B3LYP/cc-pVDZ and single point energy calculations at MP2/cc-pVDZ are carried out for the purposes of determining relative thermodynamic stability. NBO analysis and AIM analysis are applied to investigate the bonding properties of the cage molecule. The major result of this study is the identification of intra-molecular interactions, whether it is at B3LYP/cc-pVDZ or at MP2/cc-pVDZ, as the dominant stabilizing factor for the large all-nitrogen cage. The length of the cylinder-shaped molecule is about 2.5 nm. N78 (D3h) might be one novel nanomaterial which is environment-friendly and as a beeline nanotube or a beeline “nano-bar”, it is expected to impact a wide range of applications.