  We study the interplay between charge doping and intermolecular distance in
the polymerization of C60 fullerene chains by means of density functional
theory (DFT)-based first principle calculations. The potential energy surface
analysis shows that both the equilibrium intermolecular distance of the
unpolymerized system and the polymerization energy barrier are inversely
proportional to the electron doping of the system. We analyze the origin of
this charge-induced polymerization effect by studying the behavior of the
system's wavefunctions around the Fermi level and the structural modifications
of the molecules as a function of two variables: the distance between the
centers of the molecules and the number of electrons added to the system.

Chemical Physics