Mechanical and electronic properties of carbon nanobuds: First-principles study

Carbon nanobuds (CNBs), a novel carbon nanostructure, can be engineered by attaching C60 (buckyballs) onto the sidewall of a single-walled carbon nanotube (SWCNT). Density functional theory (DFT) calculations are used to investigate the structural, electronic and mechanical properties of armchair (6, 6) and zigzag (10, 0) CNBs. Based on an electronic density of states (DOS) plot, we observed that all CNBs are semiconducting regardless of whether the original SWCNT base is metallic or semiconducting. Our results also indicate that the C-C distances in the C60 molecule and SWCNTs around the attachment region are increased significantly from the original distance. Furthermore, we also observed that the Young׳s modulus of the CNBs decreased when attaching a fullerene C60 molecule on the surface of zigzag and armchair SWCNTs. In addition, we demonstrate that the Young׳s modulus of (10, 0) CNB is lower than that of (6, 6) CNB.