Structures and stability of N_(13)~+ and N_(13)~- clusters

摘要

The structures and stabilities of eleven N_(13)~+ and N_(13)~– isomers have been investigated with second-order Moller–Plesset (MP2) and density functional theory (DFT) methods. Five N_(13)~+ isomers and six N_(13)~– isomers are all reasonable local minima on their potential energy hypersurfaces. The most stable N_(13)~+ 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 N_7~+ and N_9~+ clusters, but similar to the N11 + cluster. Meanwhile, the most stable N_(13)~– 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 N_7~– and N_9~– clusters, but also from the N_(11)~– 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.