Phonon properties of graphene derived from molecular dynamics simulations

EN Koukaras and G Kalosakas and C Galiotis and K Papagelis, SCIENTIFIC REPORTS, 5, 12923 (2015).

DOI: 10.1038/srep12923

A method that utilises atomic trajectories and velocities from molecular dynamics simulations has been suitably adapted and employed for the implicit calculation of the phonon dispersion curves of graphene. Classical potentials widely used in the literature were employed. Their performance was assessed for each individual phonon branch and the overall phonon dispersion, using available inelastic x-ray scattering data. The method is promising for systems with large scale periodicity, accounts for anharmonic effects and non-bonding interactions with a general environment, and it is applicable under finite temperatures. The temperature dependence of the phonon dispersion curves has been examined with emphasis on the doubly degenerate Raman active Gamma-E-2g phonon at the zone centre, where experimental results are available. The potentials used show diverse behaviour. The Tersoff-2010 potential exhibits the most systematic and physically sound behaviour in this regard, and gives a first-order temperature coefficient of chi = -0.05 cm(-1)/ K for the Gamma-E-2g shift in agreement with reported experimental values.

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