Counterion-driven spontaneous polymerization of the linear chains in the fcc fullerides and its magic number behavior

By using the first principles energy band calculations, it is found that the injection of electron alone into C60, though decreasing the polymerization energy barrier, increases the instability of the polymeric C60 chain, and cannot cause a spontaneous polymerization as previously proposed. Inclusion of the electrostatic attraction between the C 60 n - and counterions, however, can dramatically stabilize the polymeric C 60 n - chains at n = 1 and 3, accompanied by a further decrease in the polymerization energy barrier, and eventually drives an observable spontaneous polymerization of the C 60 n - chains in the fcc fullerides at these two doping levels.