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Quantum Chemical Calculations of Carbon Nanoscroll Energy Rolled from Zigzag Graphene Nanoribbon

  • XXVIII INTERNATIONAL SYMPOSIUM “NANOSTRUCTURES: PHYSICS AND TECHNOLOGY”, MINSK, REPUBLIC OF BELARUS, SEPTEMBER, 2020. GRAPHENE
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Abstract

Using the semi-empirical quantum chemical PM3 method the energies of carbon nanoscrolls formed from flat zigzag graphene nanoribbons 46zGNR and 70zGNR are calculated. For this purpose a simple algorithm to define the Cartesian coordinates of the atoms of a carbon nanoscroll is proposed. The dependences of the energy of the nanoscrolls relative to the energy of the corresponding flat nanoribbon on the inner radius of nanoscroll obtained using both the quantum chemical calculations and the semi-classical analytical model shows the bistability of the system. This shows promise for nanoscroll-based nanoelectromechanical systems.

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Funding

The work has been supported by the Belarusian Republican Foundation for Fundamental Research (grant no. F20R-301) and the Research Program “Convergence-2020”; Y.E.L. acknowledges support by the Russian Foundation of Basic Research (grant no. 20-52-00035) and Program for Basic Research of the National Research University Higher School of Economics.

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Authors and Affiliations

  1. Physics Department, Belarusian State University, 220030, Minsk, Belarus

    A. I. Siahlo, S. A. Vyrko, S. V. Ratkevich, N. A. Poklonski & A. T. Vlassov

  2. Institute of Research and Development, Duy Tan University, Da Nang, Vietnam

    N. N. Hieu

  3. Faculty of Natural Sciences, Duy Tan University, Da Nang, Vietnam

    N. N. Hieu

  4. Institute for Spectroscopy of Russian Academy of Sciences, 108840, Troitsk, Moscow, Russia

    Yu. E. Lozovik

  5. Moscow Institute of Electronics and Mathematics, National Research University Higher School of Economics, 101000, Moscow, Russia

    Yu. E. Lozovik

Authors
  1. A. I. Siahlo
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  2. S. A. Vyrko
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  3. S. V. Ratkevich
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  4. N. A. Poklonski
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  5. A. T. Vlassov
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  6. N. N. Hieu
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  7. Yu. E. Lozovik
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Corresponding author

Correspondence to N. A. Poklonski.

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Siahlo, A.I., Vyrko, S.A., Ratkevich, S.V. et al. Quantum Chemical Calculations of Carbon Nanoscroll Energy Rolled from Zigzag Graphene Nanoribbon. Semiconductors 54, 1678–1681 (2020). https://doi.org/10.1134/S1063782620120350

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  • DOI: https://doi.org/10.1134/S1063782620120350

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