The atomic nature of endohedrally encapsulated nitrogen N@C ₆₀ studied by density functional and Hartree-Fock methods

An amazing resilience of the atomic properties of nitrogen encapsulated within buckminsterfullerene have been experimentally and theoretically observed in previous studies. Computations on the N@C₆₀ system using correlated and non-correlated methods are presented to investigate the extent which the encapsulated nitrogen is independent of the buckminsterfullerene cage, and in what sense does the nitrogen remain 'atomic'. The results indicate the endohedral nitrogen-buckminsterfullerene interaction is repulsive and the nitrogen charge cloud is shown to be contracted with respect to its free atom counterpart.