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

Abstract

Graphyne nanotubes (GNT) as a kind of promising one-dimensional carbon materials attract extensive attention from researchers and engineers 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 range of temperature which benefits the success of 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.