title: Structures and stability of N13+ and N13- clusters.
abstract: 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.
authors.affiliation: State key Laboratory of prevention and Contronal of Explosion Disasters, School of Science, Beijing Institute of Technology, 100081 Beijing, China.
authors.forename: Peng Gang
authors.initials: PG
authors.lastname: Yin
authors.forename: Qian Shu
authors.initials: QS
authors.lastname: Li
mesh_terms: 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
chemical_list: D002412:Cations; D017672:Nitrogen Compounds; D020033:Protein Isoforms; D009584:Nitrogen