Structures and electronic properties of the one-dimensional C _(60)O polymers

摘要

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.