Structures and stability of N7+ and N7− clusters

Abstract.

Ab initio molecular orbital theory and density functional theory have been used to study nine isomers of N₇ ionic clusters with low spin at the HF/6-31G*, MP2/6-31G*, B3LYP/6-31G*, and B3LYP/6-311(+)G* levels of theory. All stationary points are examined with harmonic vibrational frequency analyses. Four N₇ ⁺ isomers and five N₇ ⁻ isomers are determined to be local minima or very close to the minima on their potential-energy hypersurfaces, respectively. For N₇ ⁺ and N₇ ⁻, the energetically low lying isomers are open-chain structures (C _{2 v} and C _{2 v} or C₂). The results are very similar to those of other known odd-number nitrogen ions, such as N₅ ⁺, N₉ ⁺, and N₉ ⁻, for which the open-chain structures are also the global minima. This research suggests that the N₇ ionic clusters are likely to be stable and to be potential high-energy-density materials if they could be synthesized.