A theoretical study of atomic phosphorus interacting with curved graphite-like surfaces is given and related to endohedral phosphorus doping of buckminsterfullerene. We find the interaction of atomic phosphorus in the quartet ground state is repulsive for both sides of fullerene-like surfaces, whereas for phosphorus in doublet state we find stable bonding with convex surfaces. The bonding to the [5,5] fulvalene-circulene semifullerene, and other related polycyclic hydrocarbons is considered and reveals that the bonding of atomic phosphorus to a fullerene is exclusive to curvature away from the atom, with curvature induced for bonding of atomic phosphorus to planar carbon systems.

3D isosurface plots at a cut-off value of 0.03