Atomistic simulations of graphene origami:Dynamics and kinetics

Origami offers two-dimensional(2D)materials with great potential for applications in flexible electronics,sensors,and smart devices.However,the dynamic process,which is crucial to construct origami,is too fast to be characterized by using state-of-the-art experimental techniques.Here,to understand the dynamics and kinetics at the atomic level,we explore the edge effects,structural and energy evolution during the origami process of an elliptical graphene nano-island(GNI)on a highly ordered pyrolytic graphite(HOPG)substrate by employing steered molecular dynamics simulations.The results reveal that a sharper armchair edge is much easier to be lifted up and realize origami than a blunt zigzag edge.The potential energy of the GNI increases at the lifting-up stage,reaches the maximum at the beginning of the bending stage,decreases with the formation of van der Waals overlap,and finally reaches an energy minimum at a half-folded configuration.The unfolding barriers of elliptical GNIs with different lengths of major axis show that the major axis should be larger than 242 A to achieve a stable single-folded structure at room temperature.These findings pave the way for pursuing other 2D material origami and preparing origami-based nanodevices.

Simple Woods-Saxon-type form for Ωα and Ξα interactions using folding model

We derive a simple Woods-Saxon-type form for potentials between Y=Ξ,Ωandαusing a single-folding potential method,based on a separable Y-nucleon Potential.The PotentialsΞ+αandΩ+αare accordingly obtained using the ESC08 c Nijmegens potential(in 3 S1 channel)and HAL QCD collaborationΩN interactions(in lattice QCD),respectively.In deriving the potential between Y andα,the same potential between Y and N is employed.The binding energy,scattering length,and effective range of the Y particle on the alpha particle are approximated by the resulting potentials.The depths of the potentials inΩαandΞαsystems are obtained at-61 MeV and-24.4 MeV,respectively.In the case of theΞαpotential,a fairly good agreement is observed between the single-folding potential method and the phenomenological potential of the Dover-Gal model.These potentials can be used in 3-,4-and 5-body cluster structures ofΩandΞhypernuclei.