【摘 要】
：
Ab initio quantum mechanical method has been applied to nitrogen cages N2n (n = 12 - 18). Full geometry optimization, harmonic vibrational frequency and thermod
【机 构】
：
School of Science,State Key Laboratory for Superlattices and Microstructure
论文部分内容阅读
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.
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