Peeling of multilayer graphene generates complex interlayer sliding patterns

TL;DR

This study uses classical molecular dynamics to explore how peeling multilayer graphene causes complex interlayer sliding patterns that depend on stacking and peeling direction, potentially affecting electronic properties.

Contribution

It provides large-scale simulations revealing intricate interlayer sliding behaviors during peeling, which were previously unexplored in detail.

Findings

Peeling can cause registry shifts and complex sliding patterns.

Small-scale peeling reveals intricate, stacking-dependent behaviors.

Peeling may alter stacking order and electronic structures.

Abstract

Peeling, shearing, and sliding are important mechanical phenomena in van der Waals solids. However, theoretically they have been studied mostly using minimal periodic cells and in the context of accurate quantum simulations. Here, we investigate the peeling of large-scale multilayer graphene stacks with varying thicknesses, stackings, and peeling directions by using classical molecular dynamics simulations with a registry-dependent interlayer potential. Simulations show that, while at large scale the peeling proceeds smoothly, at small scale the registry shifts and sliding patterns of the layers are unexpectedly intricate and depend both on the initial stacking and on the peeling direction. These observations indicate that peeling and concomitant kink formations may well transform stacking order and thereby profoundly influence the electronic structures of such multilayer solids.