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10.1038/srep12923 http://scihub22266oqcxt.onion/10.1038/srep12923 C4551956!4551956!26316252     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Sci+Rep 2015 ; 5 (ä): ä Nephropedia Template TP {{tp|p=26316252|t=2015. Phonon properties of graphene derived from molecular dynamics simulations |pdf=|usr=}}{{26316252}} gab.com Text Phonon properties of graphene derived from molecular dynamics simulations JO: Sci Rep http://www.kidney.de/pget.php?&tw=1&pmid=26316252 #FOAvip 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 ?-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 ??=??0.05?cm?1/K for the ?-E2g shift in agreement with reported experimental values. Twit Text FOAVip Phonon properties of graphene derived from molecular dynamics simulations ????Sci Rep http://www.kidney.de/pget.php?&tw=1&pmid=26316252 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=26316252 #FOAvip English Wikipedia <ref>{{Cite pmid|26316252}}</ref> Phonon properties of graphene derived from molecular dynamics simulations #MMPMID26316252 Koukaras EN; Kalosakas G; Galiotis C; Papagelis K Sci Rep 2015[]; 5 (ä): ä PMID26316252show ga 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 ?-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 ??=??0.05?cm?1/K for the ?-E2g shift in agreement with reported experimental values. äPhonon properties of graphene derived from molecular dynamics simulati(epmc).pdf DeepDyve Pubget Overpricing