Theoretical studies of one‐dimensional C36 coplanar polymers

The structures and electronic, elastic and transport properties of the one‐dimensional coplanar polymers constructed by sharing pentagons or hexagons of C36 cages are investigated using a self‐consistent field crystal orbital method based on density functional theory. It is found that these C36 coplanar polymers are all energetically favourable. The stability of the coplanar polymers is related to the atomic positions in the coalescent region and the size of retained aromatic domains. They are softer than carbon nanotubes due to the smaller Young's moduli. The calculated band structures show that these coplanar polymers can be a metal or a semiconductor. Moreover, the mobility of charge carriers is also calculated based on the deformation potential approach.