Discrete breathers in graphane in thermal equilibrium
JA Baimova and RT Murzaev and AI Rudskoy, PHYSICS LETTERS A, 381, 3049-3053 (2017).
Nonlinear dynamics of graphane (hydrogenated graphene) as well as some other properties of this new promising material are of high interest nowadays. One of the main challenges is the explanation of hydrogenation/dehydrogenation process of graphane at finite temperatures and the understanding of the underlying mechanisms. In present work, the hypothesis of discrete breathers working as the activators of the dehydrogenation is presented. Molecular dynamics simulation is conducted to study the discrete breathers in graphane in thermal equilibrium for temperature range 50-600 K. With the temperature increase the possibility of atom separation decreases because of thermal oscillations while the critical amplitude of the atom separation increase. It is shown that nonlinear localized modes or discrete breathers can be found in graphane at thermal equilibrium at temperature range of 400-600 K. The lifetime of discrete breather increases with the increase of its initial amplitude while temperature decrease leads to the increase of lifetime. It is concluded, that discrete breathers can facilitate the process of graphene dehydrogenation, because of their high energy. (C) 2017 Elsevier B.V. All rights reserved.
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