Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article

The band structures of several one-dimensional C36 model polymers are calculated using the self-consistent field crystal orbital method. It is found that all the polymers are semiconductors with finite energy gaps. The polymer with D6h symmetry is the most stable one with smallest energy gap among all models studied here. Provided a half-filled band model with doping of electron donor atoms, a roughly semiquantitative estimation gives that the intramolecular electron–phonon coupling cannot lead to a high temperature superconducting phase transition in the polymer with D6h symmetry due to small value of the density of states at Fermi level. A structure with lower symmetry has larger value of the density of states, but too narrow bandwidth may result in strong electron–electron correction suppressing the superconductivity.