A nanoscroll robustly formed by self-folding a γ-graphyne ribbon on a CNT

B Song and K Cai and P Jia and QH Qin, COMPUTATIONAL MATERIALS SCIENCE, 225, 112163 (2023).

DOI: 10.1016/j.commatsci.2023.112163

Graphynes are one-atom-thick carbon allotropes that are similar to graphene. Direct synthesis of the nanoscrolls from graphynes still faces challenges. This study introduces a physical approach for producing a ?-graphyne nanoscroll (GNS) from a graphyne ribbon. The molecular dynamics method is used to verify the feasibility and the robustness of the physical method by simulating the process of fabricating ?-GNSs from ?-graph-n-yne (acetylenic repeats n = 1-4 in this study) ribbons on a carbon nanotube (CNT). The competition between the bending energy required by the ribbon and the local van der Waals (vdW) interaction energy dominates the self -folding process. Both energies decrease with an increase in n and the ambient temperature. Only when the vdW interaction energy is higher than the bending energy, the self-folding process can be triggered. Hence, either the radius or the length of CNT has a minimum, over which the ribbon can fold into a scroll. The minima are higher at a relatively low temperature between 100 K and 300 K. The initial relative locations of the CNT to the free edge of the ribbon influences the successful formation of the nanoscrolls. The conclusions obtained are helpful for fabricating high-quality ?-GNSs.

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