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On the stability of single-walled carbon nanotubes and their binding strengths

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Abstract

We have studied the relative stability of hydrogen-terminated single-walled carbon nanotubes (SWNTs) segments, and open-ended SWNT fragments of varying diameter and chirality that are present at the interface of the catalytic metal particles during growth. We have found that hydrogen-terminated SWNTs differ by <1 eV in stability among different chiralities, which presents a challenge for selective and property-controlled growth. In addition, both zigzag and armchair tubes can be the most stable chirality of hydrogen-terminated SWNTs, which is a fundamental obstacle for property-controlled growth utilizing thermodynamic stability. In contrast, the most armchair-like open-ended SWNTs segments are always the most stable ones, followed in sequence by chiral index up to the least stable zigzag segments. We explain the ordering by triple bond stabilization of the carbon dangling bonds at the open ends, which is a fragment stabilization effect that is only manifested when all bonds between two layers are broken. We show convincingly that the bond strength difference between zigzag and armchair tubes is not present when individual bonds are broken or formed.

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Acknowledgments

The authors are grateful for funding from Intel, Enterprise Ireland, Science Foundation Ireland, and the Marie Curie early stage research training (EST)—NANOCAGE. Calculations were performed at Tyndall National Institute’s in-house clusters provided by Science Foundation, Ireland (SFI), at the SFI/HEA Irish Centre for High-End Computing (ICHEC), and at Swedish National Supercomputing facilities.

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  1. Jakub D. Baran

    Present address: Department of Applied Physics, Competence Centre for Catalysis, Chalmers University of Technology, 41296, Göteborg, Sweden

Authors and Affiliations

  1. Tyndall National Institute, University College Cork, Lee Maltings, Prospect Row, Cork, Ireland

    Jakub D. Baran, Wojciech Kołodziejczyk & J. Andreas Larsson

  2. Department of Physical Chemistry, Wroclaw Medical University, Pl. Nankiera1, 50-140, Wroclaw, Poland

    Wojciech Kołodziejczyk

  3. Division of Materials Theory, Department Physics and Astronomy, Uppsala University, Box 516, 751 20, Uppsala, Sweden

    Peter Larsson & Rajeev Ahuja

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Baran, J.D., Kołodziejczyk, W., Larsson, P. et al. On the stability of single-walled carbon nanotubes and their binding strengths. Theor Chem Acc 131, 1270 (2012). https://doi.org/10.1007/s00214-012-1270-3

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