Abstract
The band structures of several one-dimensional C 36 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 D 6 h 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 D 6 h 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.
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