Structure and electronic properties of the nanopeapods—One dimensional C60O polymer encapsulated in single-walled carbon nanotubes

Abstract The structure–property relationship of the nanopeapods—one dimensional (1D) C 60 O polymer encapsulated in single-walled carbon nanotubes (SWCNTs)—is studied by means of the self-consistent field crystal orbital method. The calculations show that the nearest distance between the two constituents is within Van der Waals interaction scope in the most stable two peapods. The SWCNT sizes affect not only the stability but also the electronic structures of the peapods. The peapods with larger tube diameters keep the semiconductive and metallic properties of the corresponding pristine SWCNTs. These combination systems are stiffer than the corresponding SWCNTs due to larger Young's moduli. The magnitude order of the calculated mobility of charge carriers is in the range of 10 2 –10 5  cm 2  V −1  s −1 for the peapods, indicating that the combined systems may be good high-mobility electronic materials.