Energetic barrier for penetration of N, N+ and N++ through the centre of hexagonal rings of a C₆₀ cage. A stability study of the endohedral complexes (N@C₆₀, N₊@C₆₀ and N++@C₆₀)

摘要

Theoretical studies of model endohedral fullerenes N@C₆₀, N+@C₆₀ and N++@C₆₀ were performed, from their stability aspect. The possibility of N, N+ and N++ entering a fullerene cage without breaking any C-C bonds was investigated. Assuming the inclusion energy and the height of the energetic barrier of transfer of N, N+ and N++ through the hexagons of a C₆₀ cage as the determinants of the stability of studied complexes their values were calculated by the quantum chemical DFT/B3LYP/6-31G* method. The calculated inclusion energies with the BSSE correction in the cases of N++, N+ and N are -603.4, -149.6 and 3.9 kcal/mol, respectively.