Quantifying the Stacking Registry Matching in Layered Materials

TL;DR

This paper presents a geometric method to quantify registry mismatch in layered materials, extending previous models to more complex systems and demonstrating its effectiveness as a characterization tool.

Contribution

The paper introduces an extended and generalized registry index model for layered materials, enabling efficient analysis of interlayer interactions in complex systems.

Findings

The model accurately captures interlayer sliding behavior.

It is applicable to multi-layered nanotubes.

The method is computationally efficient.

Abstract

A detailed account of a recently developed method [Marom et al., Phys. Rev. Lett. 105, 046801 (2010)] to quantify the registry mismatch in layered materials is presented. The registry index, which was originally defined for planar hexagonal boron-nitride, is extended to treat graphitic systems and generalized to describe multi-layered nanotubes. It is shown that using simple geometric considerations it is possible to capture the complex physical features of interlayer sliding in layered materials. The intuitive nature of the presented model and the efficiency of the related computations suggest that the method can be used as a powerful characterization tool for interlayer interactions in complex layered systems.