Isolation, Structure, and Electronic Calculations of the Heterofullerene Salt K ₆ C ₅₉ N

An intercalation compound of azafullerene, K 6 C 59 N, was prepared and structurally characterized. It is isostructural with the fullerene compound K 6 C 60 , adopts a body-centered-cubic structure (lattice constant a = 11.31 angstroms), and consists of quasi-spherical monomeric (C 59 N) 6− ions. Density functional calculations of the structural and electronic properties confirm the similarity to K 6 C 60 but also suggest a sizable deformation, principally confined in the vicinity of the nitrogen atom, of both the molecular structure and the electron states. These results show that study of the intercalation chemistry of azafullerene promises to reveal a rich family of both n - and p -doped systems with novel conducting and magnetic properties, like their fullerene antecedents.