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Multiwalled nanotube faceting unravelled

Nature Nanotechnology volume 11, pages 1082–1086 (2016)Cite this article

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Abstract

Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces their mechanical strength and alters their tribological and electronic properties. Here, the nature of this important phenomenon is fully rationalized in terms of interlayer registry patterns. Regardless of the nanotube identity (that is, diameter, chirality, chemical composition), faceting requires the matching of the chiral angles of adjacent layers. Above a critical diameter that corresponds well with experimental results, achiral multiwalled nanotubes display evenly spaced extended axial facets whose number equals the interlayer difference in circumferential unit cells. Elongated helical facets, commonly observed in experiment, appear in nanotubes that exhibit small interlayer chiral angle mismatch. When the wall chiralities are uncorrelated, faceting is suppressed and outer layer corrugation, which is induced by the Moiré superlattice, is obtained in agreement with experiments. Finally, we offer an explanation for the higher incidence of faceting in multiwalled boron nitride nanotubes with respect to their carbon-based counterparts.

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Figure 1: Relaxed achiral DWNT geometries and LRI patterns.
Figure 2: Relaxed chiral DWBNNT geometries, LRI patterns and interlayer distance.
Figure 3: Planar mapping of DWNT registry patterns.

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Acknowledgements

O.H. acknowledges the Lise-Meitner Minerva Center for Computational Quantum Chemistry and the Center for Nanoscience and Nanotechnology at Tel-Aviv University for their generous financial support. Work in Trieste was carried out under ERC Grant 320796 MODPHYSFRICT. EU COST Action MP1303 is also gratefully acknowledged.

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Author notes

  1. Itai Leven and Roberto Guerra: These authors contributed equally to this work

Authors and Affiliations

  1. Department of Physical Chemistry, School of Chemistry, The Raymond and Beverly Sackler Faculty of Exact Sciences and The Raymond and Beverly Sackler Center for Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv, 6997801, Israel

    Itai Leven & Oded Hod

  2. International School for Advanced Studies (SISSA), Via Bonomea 265, Trieste, 34136, Italy

    Roberto Guerra, Andrea Vanossi & Erio Tosatti

  3. CNR-IOM Democritos National Simulation Center, Via Bonomea 265, Trieste, 34136, Italy

    Roberto Guerra, Andrea Vanossi & Erio Tosatti

  4. The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, Trieste, 34151, Italy

    Erio Tosatti

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  1. Itai Leven
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  3. Andrea Vanossi
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Contributions

I.L. and R.G. coded the relevant force-fields, performed the geometry optimizations and actively participated in the analysis of the results and the writing of the manuscript. I.L. and O.H. coded the unrolled nanotube registry pattern analysis tool and analysed the corresponding results. E.T., A.V. and O.H. guided the research and data analysis and led the writing of the manuscript.

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Correspondence to Oded Hod.

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The authors declare no competing financial interests.

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Leven, I., Guerra, R., Vanossi, A. et al. Multiwalled nanotube faceting unravelled. Nature Nanotech 11, 1082–1086 (2016). https://doi.org/10.1038/nnano.2016.151

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