TY - JOUR
T1 - Nanotube Motion on Layered Materials
T2 - A Registry Perspective
AU - Oz, Inbal
AU - Leven, Itai
AU - Itkin, Yaron
AU - Buchwalter, Asaf
AU - Akulov, Katherine
AU - Hod, Oded
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/3/3
Y1 - 2016/3/3
N2 - 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 nonparallel surfaces, using a model system of nanotube 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 a recently developed interlayer potential for hexagonal boron nitride (h-BN). Finally, we use the Registry Index to predict the sliding energy landscapes of the heterogeneous junctions of a carbon nanotubes on h-BN 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.
AB - 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 nonparallel surfaces, using a model system of nanotube 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 a recently developed interlayer potential for hexagonal boron nitride (h-BN). Finally, we use the Registry Index to predict the sliding energy landscapes of the heterogeneous junctions of a carbon nanotubes on h-BN 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.
UR - http://www.scopus.com/inward/record.url?scp=84960154668&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.6b00651
DO - 10.1021/acs.jpcc.6b00651
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AN - SCOPUS:84960154668
SN - 1932-7447
VL - 120
SP - 4466
EP - 4470
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 8
ER -