Self-assembly for preparing nanotubes from monolayer graphyne ribbons on a carbon nanotube

Graphyne nanotube (GNT), as a promising one-dimensional carbon material, attracts extensive attention in recent years. However, the synthesis of GNT is still challenging even in the laboratory. This study reveals the feasibility of fabricating a GNT by self-assembling a monolayer graphyne (GY) ribbon on a carbon nanotube (CNT) via theoretical and numerical analysis. Triggered by the van der Waals force from the CNT, a GY ribbon near the tube first winds upon the tube and then conditionally self-assembles to form a GNT. The self-assembly process and result are heavily influenced by the ambient temperature, which indicates the thermal vibration of the nanosystem. Molecular dynamic simulation results address the temperature range conducive to successful self-assembly. Different types of GNTs, e.g. α-, β-, and γ-GNTs with specified chirality (armchair, zigzag, and chiral), length, and radius, can be obtained via self-assembly by controlling the geometry of the GY ribbons and temperature. The present theoretical understanding is helpful for fabricating GNTs with predefined morphology.