1. Structures and stability of N13 cluster
- Author
-
Peng Gang Yin and Qian Shu Li
- Subjects
Pentazole ,Biophysics ,chemistry.chemical_element ,Condensed Matter Physics ,Ring (chemistry) ,Stability (probability) ,Nitrogen ,chemistry.chemical_compound ,Crystallography ,chemistry ,Computational chemistry ,Cluster (physics) ,Physical and Theoretical Chemistry ,Symmetry (geometry) ,Spin (physics) ,Molecular Biology ,Structural unit - Abstract
Quantum chemical studies for the nine N 1 3 isomers with low spin were carried out at the UHF/6-31G*, UB3LYP/6-31G* and UMP2/6-311G* levels of theory. The most stable N 1 3 isomer is structure 1 with C 2 v symmetry, whichcontains two separated pentazole rings connected by three nitrogen atoms. The results show that structures 1, 2, 3, 4 and 5 which are composed of the pentazole ring are more stable than the open chain structure 6 and structures 8 and 9 which contain the four- and six-membered rings. This suggests that the pentazole ring is a fundamental stable structural unit, which is applicable not only for the even-numbered nitrogen clusters, but also for the large odd-numbered clusters.
- Published
- 2003