ISOLATION, STRUCTURE, AND ELECTRONIC CALCULATIONS OF THE HETEROFULLERENE SALT K6C59N

An intercalation compound of azafullerene, K6C59N, was prepared and st ructurally characterized. It is isostructural with the fullerene compo und K6C60, adopts a body-centered-cubic structure (lattice constant a = 11.31 angstroms), and consists of quasi-spherical monomeric (C59N)(6 -) ions. Density functional calculations of the structural and electro nic properties confirm the similarity to K6C60 but also suggest a siza ble deformation, principally confined in the vicinity of the nitrogen atom, of both the molecular structure and the electron states. These r esults show that study of the intercalation chemistry of azafullerene promises to reveal a rich family of both n- and p-doped systems with n ovel conducting and magnetic properties, like their fullerene antecede nts.