The atomic nature of endohedrally encapsulated nitrogen N@C60 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 `atomicʹ. 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.