Impurity states in doped fullerenes: C₅₉B and C₅₉N

Using the Car-Parrinello method we have investigated theoretically the properties of the recently synthesized C59B and of the yet hypothetical C59N molecules. We show that doping induces important changes in both ionic and electronic properties of C60. The highest occupied molecular orbital is strongly localized and can act either as an electron acceptor state (C59B) or as a donor state (C59N). A parallel is drawn between this and the case of deep impurity states in semiconductors. Based on these results we speculate on potentially interesting properties of materials derived from these molecules. © 1992.