Structures and properties of the novel peapods — One dimensional C 60 O polymer encapsulated in single-walled carbon nanotubes

The structures and electronic properties of the novel peapods — one dimensional C 60 O polymer encapsulated in single-walled carbon nanotubes (C 60 O@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 C 60 O@SWCNTs are larger than those for the corresponding pristine SWCNTs.