title: Phonon properties of graphene derived from molecular dynamics simulations.
abstract: 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 Γ-E2g 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 χ = -0.05 cm(-1)/K for the Γ-E2g shift in agreement with reported experimental values.
authors: Institute of Chemical Engineering Sciences, Foundation of Research and Technology-Hellas (FORTH/ICE-HT), Stadiou Street, Platani, Patras, 26504 Greece.
authors: Emmanuel N
authors: EN
authors: Koukaras
authors: Institute of Chemical Engineering Sciences, Foundation of Research and Technology-Hellas (FORTH/ICE-HT), Stadiou Street, Platani, Patras, 26504 Greece.|Department of Materials Science, University of Patras, Patras, 26504 Greece.|Crete Center for Quantum Complexity and Nanotechnology (CCQCN), Physics Department, University of Crete, 71003 Heraklion, Greece.
authors: George
authors: G
authors: Kalosakas
authors: Institute of Chemical Engineering Sciences, Foundation of Research and Technology-Hellas (FORTH/ICE-HT), Stadiou Street, Platani, Patras, 26504 Greece.|Department of Chemical Engineering, University of Patras, Patras 26504 Greece.
authors: Costas
authors: C
authors: Galiotis
authors: Institute of Chemical Engineering Sciences, Foundation of Research and Technology-Hellas (FORTH/ICE-HT), Stadiou Street, Platani, Patras, 26504 Greece.|Department of Materials Science, University of Patras, Patras, 26504 Greece.
authors: Konstantinos
authors: K
authors: Papagelis