Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets: a molecular dynamics study

Graphene-based nanofolds (GNFs) are edge-connected 2D stacked monolayers originated from single-layer graphene. nanoscrolls (GNSs) nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Both GNSs and GNFs structures induce significant changes in the mechanical optoelectronic properties of graphene, aggregating new functionalities carbon-based applications. Here, we carried our fully atomistic reactive (ReaxFF) molecular dynamics simulations to study self-folding self-scrolling edge-deformed sheets. We adopted initial armchair edge-scrolled (AESG($\phi$,$\theta$)) similar (or different) twist angles ($\phi$,$\theta$) each edge, mimicking configuration that was experimentally developed form biscrolled Results showed AESG(0,$2\pi$) AESG(2$\pi$,$2\pi$) evolved single-folded two-folded morphologies, respectively. As general trend, for higher than $2\pi$, self-deformation process AESG morphologies yields GNSs. Edge lower $\pi$ not enough triggering processes. In AESG(0,3$\pi$) AESG(3$\pi$,3$\pi$) cases, after relaxation period, their morphology transition towards GNS occurred rapidly. dynamics, metastable biscroll formed by interplay between left- right-sided partial scrolling forming unique GNS. At high-temperature perturbations, edge folding transitions within ultrafast period. Remarkably, AESG(2$\pi$,3$\pi$) dual state combines folded scrolled temperature-independent process.