Phosphorous trapped within buckminsterfullerene

Under normal circumstances, when covalent molecules form, electrons are exchanged between atoms to form bonds. However, experiment and theoretical computations reveal exactly the opposite effect for the formation of group V elements nitrogen and phosphorous encapsulated within a buckminsterfullerene molecule. The C-60 carbon cage remains intact upon encapsulation of the atom, whereas the electronic charge cloud of the N or P atom contracts. We have studied the chemical, spin, and thermodynamic properties of endohedral phosphorous (P@C-60) and have compared our results with earlier findings for N@C-60. From a combined experimental and theoretical vantage, we are able to elucidate a model for the interaction between the trapped group V atom and the fullerene cage. A picture emerges for the electronic structure of these complexes, whereby an atom is trapped within a fullerene, and interacts weakly with the molecular orbitals of the C-60 cage. (C) 2002 American Institute of Physics.