Structures and stability of N9, N9
? and N9
+ clusters |
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Authors: | Qian Shu Li Li Jie Wang Wen Guo Xu |
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Institution: | (1) School of Chemical Engineering and Materials Science, Beijing Institute of Technology, Beijing 100081, China, CN |
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Abstract: | Ab initio molecular orbital calculations for N9, N−
9 and N+
9 isomers were carried out at the HF/ 6-31G*, B3PW91/6-31G*, B3LYP/6-31G* and MP2/ 6-31G* levels of theory. Stable equilibrium
geometric structures were determined by harmonic vibrational frequency analyses at the HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G*
levels of theory. The most stable free-radical N9 cluster is structure 1 with C
2
v
symmetry and that of anion N−
9 is structure 3 with C
s
symmetry. Only one stable structure of the N+
9 cation with C
2
v
symmetry was predicted. Their potential application as high-energy-density materials has been examined.
Received: 15 June 1999 / Accepted: 11 October 1999 / Published online: 14 March 2000 |
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Keywords: | : Nitrogen clusters – Ab initio molecular orbital calculation |
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