Structures and stability of N13+ and N13- clusters.
The structures and stabilities of eleven N13+ and N13- isomers have been investigated with second-order Moller-Plesset (MP2) and density functional theory (DFT) methods. Five N13+ isomers and six N13- isomers are all reasonable local minima on their potential energy hypersurfaces. The most stable N13+ cation is structure C-2 with C2v symmetry, which contains a pentazole ring and two N4 open chains. It is different from those of the N7+ and N9+ clusters, but similar to the N11+ cluster. Meanwhile, the most stable N13- structure A-2 is composed of a pentazole ring and a six-membered ring connected by two nitrogen atoms. It is not only different from those of the N7- and N9- clusters, but also from the N11- cluster. The decomposition pathways of structures C-2 and A-2 were investigated at the B3LYP/(aug)-cc-pVDZ level. From the barrier heights of the structures C-2 and A-2 decomposition processes, it is suggested that C-2 is difficult to observe experimentally and A-2 may be observed as a short-lived species.
Yin
Peng Gang
PG
State key Laboratory of prevention and Contronal of Explosion Disasters, School of Science, Beijing Institute of Technology, 100081 Beijing, China.
Li
Qian Shu
QS
D002412:Cations; D016000:Cluster Analysis; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D003201:Computers; D004735:Energy Transfer; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D017672:Nitrogen Compounds / Q000737:chemistry*; D020033:Protein Isoforms; D013816:Thermodynamics
D002412:Cations; D017672:Nitrogen Compounds; D020033:Protein Isoforms; D009584:Nitrogen