Nanotubes Motion on Layered Materials: A Registry Perspective

TL;DR

This paper extends the Registry Index method to non-parallel surfaces, enabling prediction of sliding energy landscapes and superlubricity in nanotube-layer material interfaces.

Contribution

It introduces a geometrical approach to predict interlayer sliding energy landscapes for non-parallel nanotube and layered material interfaces.

Findings

Successfully reproduces energy landscapes using the Registry Index.

Captures energy corrugation in BN nanotubes on BN.

Predicts reduced corrugation indicating superlubricity.

Abstract

At dry and clean material junctions of rigid materials the corrugation of the sliding energy landscape is dominated by variations of Pauli repulsions. These occur when electron clouds centered around atoms in adjacent layers overlap as they slide across each other. In such cases there exists a direct relation between interfacial surface (in)commensurability and superlubricity, a frictionless and wearless tribological state. The Registry Index is a purely geometrical parameter that quantifies the degree of interlayer commensurability, thus providing a simple and intuitive method for the prediction of sliding energy landscapes at rigid material interfaces. In the present study, we extend the applicability of the Registry Index to non-parallel surfaces, using a model system of nanotubes motion on flat hexagonal materials. Our method successfully reproduces sliding energy landscapes of carbon nanotubes on Graphene calculated using a Lennard-Jones type and the Kolmogorov-Crespi interlayer potentials. Furthermore, it captures the sliding energy corrugation of a boron nitride nanotube on hexagonal boron nitride calculated using the h-BN ILP. Finally, we use the Registry Index to predict the sliding energy landscapes of the heterogeneous junctions of a carbon nanotubes on hexagonal boron nitride and of boron nitride nanotubes on graphene that are shown to exhibit a significantly reduced corrugation. For such rigid interfaces this is expected to be manifested by superlubric motion.