Structural and electronic properties of heterofullerene C59P

Single P-doped heterofullerene C59P is investigated via semiempirical and density functional theory calculations. Static geometric optimization shows that structural deformation occurs in the vicinity of the dopant atom and gives rise to P-C bonds significantly larger than the ordinary CDC bonds of the fullerene cage. The HOMO and LUMO lie in the middle of the energy gap of the undoped system. Unlike the HOMOs and LUMOs of C59Si and C59N, which are strongly localized on the dopant site, the C59P HOMO and LUMO are weakly localized on the environment of the dopant site. To a first good approximation the dopant P can be considered in the 1+ charge state.