Reactivity Indexes and Structure of Fullerenes

The discovery of fullerenes and their production in measurable quantities launched many studies about their reactivity and possible applications. Their peculiar structure opened possibilities for their study, initially replacing carbon atoms with alternative atoms. The surface also offers the possibility of attaching several species and the interior of their hollow structure represents a challenge because of the possibility of confining elements or molecules that may become less stable when attached to the exterior of the cage. These modifications may considerably affect both chemical and physical properties. In this chapter, we propose the encapsulation of 3–10 nitrogen atoms as aggregates inside the C70 cage. We also study the structures and reactivity indexes and the stabilization conferred as a result of being part of the fullerene. These aggregates are mainly of interest because of their possible application as energetic materials