Abstract
The stabilities and electronic properties of one dimensional C60O 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 C60 cages. The model structures studied are all semiconductors with finite energy gaps. These C60O 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 C60O polymer studied.
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