Self-Scrolling of a Graphyne Ribbon Near a CNT in Multiphysical Environments

B Song and K Cai and J Ma and QH Qin, SMALL, 20 (2024).

DOI: 10.1002/smll.202402083

Graphyne nanoscrolls (GNSs) have attracted significant research interest because of their wide-ranging applications. However, the production of GNSs via a self-scrolling approach is environment dependent. Here, molecular dynamics simulations are conducted to evaluate the self- scrolling behavior of an alpha-graphyne (alpha-GY) ribbon on a carbon nanotube (CNT) within various multiphysical environments, accounting for the interactions among temperature, electric field, and argon gas. The results demonstrate that the fabrication of an alpha-GNS lies in the interplay of van der Waals (vdW) forces among the components in a vacuum. Notably, the alpha-GY ribbon is easier to scroll onto a thicker CNT. The electric field attenuates the vdW interaction, necessitating thicker CNTs for successful self-scrolling under a stronger electric field. In argon, both the vdW interaction and nanoscale pore contribute to the overlap formation. At 300 K, increasing argon density prolongs the time required for alpha-GNS formation, with self-scrolling failing beyond a critical gas density threshold. Moreover, the self-scrolling becomes easier at higher temperatures. In multiphysical environments, the interplay between the electric field and the gas density dictates the self-scrolling at low temperatures. Finally, reasonable suggestions are given for successful self-scrolling. The conclusions offer valuable insights for the practical fabrication of alpha-GNS. Preparing graphyne nanoscrolls via a self-scrolling approach is promising and interesting. Here, mechanisms for the self-scrolling behavior of an alpha-graphyne ribbon on a carbon nanotube within multiphysical environments are revealed, accounting for the interactions among temperature, electric field, and gas. On this basis, reasonable suggestions are proposed for successful self-scrolling. image

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