Nanotubes Motion on Layered Materials: A Registry Perspective


  Inbal Oz [1,2]  ,  Itai Leven [1,2]  ,  Yaron Itkin [1]  ,  Asaf Buchwalter [1]  ,  Katherine Akulov [1]  ,  Oded Hod [1,2]  
[1] Department of Physical Chemistry, School of Chemistry, The Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv, IL 6997801
[2] The Sackler Center for Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv, IL 6997801

At dry and clean material junctions of rigid materials the corrugation of the 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, the applicability of the Registry Index was extended to treat 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.