Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules

Stabilities and electronic properties for one-dimensional C36 model polymers constructed from C36 molecules with D2d symmetry are calculated using the ab initio self-consistent field crystal orbital method based on density functional theory. The stabilities of these polymers are determined by the connection patterns and positions of the atoms forming intermolecular bonding between the neighbor C36 cages. All the model structures are semiconductors. The band structures of corresponding anionic polymers are also calculated. It is found that the rigid-band theory is not valid for the anionic polymers. The possibility of superconduction is discussed based on the electron–phonon coupling mechanism.