Theoretical study of the N₁₀ clusters without double bonds

Quantum chemical ab initio methods have been used to examine nine N₁₀ clusters without double bonds. In additional to the three N₁₀ isomers previously studied in the literature, six new N₁₀ structures were investigated. Fully geometry optimization, harmonic vibrational frequency, and thermodynamics calculation of nine different N₁₀ molecules were performed at the RHF/6-31G*, B3LYP/6-31G*, and MP2/6-31G* levels. All of the nine structures were found to be local minima on the energy hypersurface at the RHF/6-31G* level, whereas eight structures are stable at the B3LYP/6-31G* level. At the MP2/6-31G* level, seven local minima were found. They would be potential high-energy density material (HEDM). According to the results presented herein, the structure N₁₀[V(C_2v)] is the most stable molecule of all the N₁₀ clusters without double bonds.