Stability of single-walled carbon nanotubes toward covalent bonding between the zigzag edges

Abstract Edges of single-walled carbon nanotubes (SWCNTs) have unique electronic structure and chemical reactivity that have not been fully explored yet. With help of the DFT and GFN2-xTB electronic structure calculations, we demonstrate for the first time that the zigzag edges of carbon nanotubes are capable of forming direct interlinking covalent bonds between the SWCNTs. The interlinking bond formation is predicted to be feasible for SWCNTs of different length, diameter, and chirality vectors. Covalent linking of SWCNTs might have implications in chemical and mechanical applications of SWCNTs.