Abstract:
Using the COMPASS force field, natural linear vibrations of graphane (graphene hydrogenated on both sides) nanoribbons are simulated. The frequency spectrum of a graphane sheet consists of three continuous intervals (low-frequency, mid-frequency, and narrow high-frequency) and two gaps between them. The construction of dispersion curves for nanoribbons with a zigzag and chair structure of the edges show that the frequencies of edge vibrations (edge phonons) can be present in the gaps of the frequency spectrum. In the first type of nanoribbons, two dispersion curves are in the low-frequency gap of the spectrum and four dispersion curves in the second gap. These curves correspond to phonons moving only along the nanoribbon edges (the mean depth of their penetration toward the nanoribbon center does not exceed 0.15 nm).
\Bibitem{Sav18}
\by A.~V.~Savin
\paper Edge vibrations of graphane nanoribbons
\jour Fizika Tverdogo Tela
\yr 2018
\vol 60
\issue 5
\pages 1029--1035
\mathnet{http://mi.mathnet.ru/ftt9219}
\crossref{https://doi.org/10.21883/FTT.2018.05.45808.328}
\elib{https://elibrary.ru/item.asp?id=32739900}
\transl
\jour Phys. Solid State
\yr 2018
\vol 60
\issue 5
\pages 1046--1053
\crossref{https://doi.org/10.1134/S1063783418050281}
Linking options:
https://www.mathnet.ru/eng/ftt9219
https://www.mathnet.ru/eng/ftt/v60/i5/p1029
This publication is cited in the following 3 articles:
A.V. Savin, M.A. Mazo, “The COMPASS force field: Validation for carbon nanoribbons”, Physica E: Low-dimensional Systems and Nanostructures, 118 (2020), 113937
Alexander V. Savin, Elena A. Korznikova, Sergey V. Dmitriev, “Dynamics of surface graphene ripplocations on a flat graphite substrate”, Phys. Rev. B, 99:23 (2019)
P.V. Zakharov, E.A. Korznikova, S.V. Dmitriev, E.G. Ekomasov, K. Zhou, “Surface discrete breathers in Pt3Al intermetallic alloy”, Surface Science, 679 (2019), 1