Structures and electronic properties of the one-dimensional C60O polymers

Abstract The stabilities and electronic properties of one dimensional C 60 O polymers are studied using ab initio self-consistent field crystal orbital methods based on the density-functional theory. It is found that the stabilities of these polymers have something to do with the positions of intercage bonds on the C 60 cages. The model structures studied are all semiconductors with finite energy gaps. These C 60 O polymers have smaller Young’s moduli than the carbon nanotubes. In addition, we also calculate the mobility of charge carriers and the conductivity for the most stable C 60 O polymer studied.