Ab initio quantum chemistry study of nitrogen cages N2n (n=12-18)

作者：Yin Peng Gang^*; Zhao Jun Fang; Guan Jun; Gao Feng Xin; Xu Wen Guo

来源：Journal of Beijing Institute of Technology, 2005, 14(2): 199-202.

• Ab initio quantum chemistry
• Bond lengths
• Harmonic vibrational frequency
• High energy density materials
• Nitrogen cages

Ab initio quantum mechanical method has been applied to nitrogen cages N2n (n=12-18). Full geometry optimization, harmonic vibrational frequency and thermodynamics data for eight structures of nitrogen cages N2n (N=12-18) were performed at the HF/cc-pVDZ level. Cage N24(D6d), N24(Oh), N26(D6d), N28(Td), N30(D5h), N32(D3d), N36(D2d) and N36(D6h) 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 EN-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.

• 出版日期2005
• 单位北京理工大学