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Transverse discrete breathers in unstrained graphene

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Abstract

Discrete breathers (DB) are spatially localized vibrational modes of large amplitude in defect-free nonlinear lattices. The search for DBs in graphene is of high importance, taking into account that this one atom thick layer of carbon is promising for a number of applications. There exist several reports on successful excitation of DBs in graphene, based on molecular dynamics and ab initio simulations. In a recent work by Hizhnyakov with co-authors the possibility to excite a DB with atoms oscillating normal to the graphene sheet has been reported. In the present study we use a systematic approach for finding initial conditions to excite transverse DBs in graphene. The approach is based on the analysis of the frequency-amplitude dependence for a delocalized, short-wavelength vibrational mode. This mode is a symmetry-dictated exact solution to the dynamic equations of the atomic motion, regardless the mode amplitude and regardless the type of interatomic potentials used in the simulations. It is demonstrated that if the AIREBO potential is used, the mode frequency increases with the amplitude bifurcating from the upper edge of the phonon spectrum for out-of-plane phonons. Then a bell-shaped function is superimposed on this delocalized mode to obtain a spatially localized vibrational mode, i.e., a DB. Placing the center of the bell-shaped function at different positions with respect to the lattice sites, three different DBs are found. Typically, the degree of spatial localization of DBs increases with the DB amplitude, but the transverse DBs in graphene reported here demonstrate the opposite trend. The results are compared to those obtained with the use of the Savin interatomic potential and no transverse DBs are found in this case. The results of this study contribute to a better understanding of the nonlinear dynamics of graphene and they call for the ab initio simulations to verify which of the two potentials used in this study is more precise.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, 15614, Mashhad, Iran

    Elham Barani

  2. Institute for Metals Superplasticity Problems, Russian Academy of Sciences, 450001, Ufa, Russia

    Ivan P. Lobzenko, Elena A. Korznikova & Sergey V. Dmitriev

  3. Institute of Molecule and Crystal Physics, Russian Academy of Sciences, 450075, Ufa, Russia

    Ivan P. Lobzenko

  4. Toyota Technological Institute, 2-12-1 Hisakata, Tempaku-ku, 468-8511, Nagoya, Japan

    Ivan P. Lobzenko

  5. Yurga Institute of Technology (Branch), National Research Tomsk Polytechnic University, 652050, Yurga, Russia

    Elvira G. Soboleva

  6. Peter the Great St. Petersburg Polytechnic University, 195251, St. Petersburg, Russia

    Sergey V. Dmitriev

  7. School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, 639798, Singapore, Singapore

    Kun Zhou

  8. Department of Physics, Quchan Branch, Islamic Azad University, 94791–76135, Quchan, Iran

    Aliakbar Moradi Marjaneh

Authors
  1. Elham Barani
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  2. Ivan P. Lobzenko
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  3. Elena A. Korznikova
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  4. Elvira G. Soboleva
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  5. Sergey V. Dmitriev
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  6. Kun Zhou
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  7. Aliakbar Moradi Marjaneh
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Corresponding author

Correspondence to Aliakbar Moradi Marjaneh.

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Barani, E., Lobzenko, I.P., Korznikova, E.A. et al. Transverse discrete breathers in unstrained graphene. Eur. Phys. J. B 90, 38 (2017). https://doi.org/10.1140/epjb/e2017-70751-2

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