Structures and properties of the novel peapods — One dimensional C60O polymer encapsulated in single-walled carbon nanotubes

The structures and electronic properties of the novel peapods-one dimensional C₆₀O polymer encapsulated in single-walled carbon nanotubes (C₆₀O@SWCNT) are investigated using self-consistent field crystal orbital methods based on the density-functional theory. It is found that the inter-wall distance between the two constituents is the most important factor impacting the structure shape and stability of the peapods. The mobilities of charge carrier and the Young moduli for the C₆₀O@SWCNTs are larger than those for the corresponding pristine SWCNTs.