Nanoserpents: Graphene Nanoribbons Motion on Two-Dimensional Hexagonal Materials

TL;DR

This study uses atomistic simulations to explore the snake-like motion of graphene nanoribbons on 2D materials, revealing unique friction behaviors influenced by elasticity and lattice mismatch, and introduces improved interlayer potential models.

Contribution

It presents the first detailed simulation of graphene nanoribbons' motion on 2D substrates and provides a new implementation of registry-dependent interlayer potentials.

Findings

Friction-force depends non-linearly on ribbon length.

Nanoribbons exhibit snake-like motion influenced by lattice mismatch.

New LAMMPS implementation improves simulation accuracy.

Abstract

We demonstrate snake-like motion of graphene nanoribbons atop graphene and hexagonal boron nitride (h-BN) substrates using fully-atomistic non-equilibrium molecular dynamics simulations. The sliding dynamics of the edge-pulled nanoribbons is found to be determined by the interplay between in-plane ribbon elasticity and interfacial lattice mismatch. This results in an unusual dependence of the friction-force on the ribbon's length, exhibiting an initial linear rise that levels-off above a junction dependent threshold value dictated by the pre-slip stress distribution within the slider. As part of this letter, we present the LAMMPS implementation of the registry-dependent interlayer potentials for graphene, h-BN, and their heterojunctions that were used herein, which provide enhanced performance and accuracy.