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Abstract: (Chemical Abstract 2003, 138: 271746)
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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.
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