Discrete breathers properties obtained from ab initio calculations in graphene and graphane

Accepted  14 March 2016
Citation: I.P. Lobzenko. Discrete breathers properties obtained from ab initio calculations in graphene and graphane. Lett. Mater., 2016, 6(1) 73-76
BibTex   https://doi.org/10.22226/2410-3535-2016-1-73-76


The density functional method was used for the simulation of discrete breathers in graphane (fully hydrogenated graphene) and strained graphene. It is demonstrated that breathers can exist with frequencies lying in the gap of the phonon spectrum of both systems. The gap in graphane is a consequence of high mass difference between carbon and hydrogen atoms, while in graphene the gap is induced by uniaxial tension of carbon layer in the “zigzag” direction (axes X). Breather core atoms in graphane are moving along Z direction which is perpendicular to the carbon sheet. In graphene discrete breathers are polarized in the “armchair” direction (axis Y). In both systems breathers are highly localized dynamical objects. The frequency on amplitude dependence found for breathers possess soft nonlinearity type. In contrast to the works of other authors deal with discrete breathers in graphene by means of classical molecular dynamics, in our research using ab initio calculations there haven’t been found discrete breathers with soft nonlinearity type. It is also important that we haven’t found any breathers polarized in the “armchair” direction in graphene under the uniaxial strain in the same direction. The results are of fundamental importance, as far as for discrete breathers in crystals molecular dynamics calculations based on empirical potentials should be revised by means of more reliable methods.

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