Phonon properties of graphene derived from molecular dynamics simulations

Scientific Reports
Emmanuel N KoukarasKonstantinos Papagelis

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.

References

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Citations

Dec 17, 2015·Scientific Reports·Charalampos AndroulidakisCostas Galiotis
Oct 27, 2016·The Journal of Chemical Physics·Ji-Hang ZouBing-Yang Cao
Jun 18, 2017·Nanoscale·Roberto GuerraErio Tosatti
Nov 15, 2017·Physical Chemistry Chemical Physics : PCCP·Zacharias G FthenakisNektarios N Lathiotakis
Oct 26, 2018·Nanoscale·Himanshu ChakrabortyMichael L Klein
Jun 4, 2019·The Journal of Chemical Physics·Carlos P Herrero, Rafael Ramírez
Sep 27, 2019·Nanotechnology·Mohan S R ElapoluAli Ramazani
Apr 24, 2019·Physical Review Letters·Tyler B BishopSalvador Barraza-Lopez
Jul 3, 2020·Chaos·M HillebrandCh Skokos
Jul 30, 2019·Nanotechnology·A S M Jannatul IslamAkihiro Hashimoto
Dec 16, 2019·The Journal of Chemical Physics·R Ramírez, C P Herrero
Jun 27, 2018·Scientific Reports·A P SgourosC Galiotis
Aug 24, 2018·Scientific Reports·Ilario GiordanelliHans Jürgen Herrmann
Dec 10, 2020·Physical Chemistry Chemical Physics : PCCP·Emdadul Haque ChowdhuryMd Mahbubul Islam
Apr 14, 2021·Scientific Reports·Thomas F HarrelsonRoland Faller
Jul 10, 2021·The Journal of Chemical Physics·T MorresiM Casula
Jun 29, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·F R V AraújoJ M Pereira
Nov 21, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Luis E Paniagua-GuerraBladimir Ramos-Alvarado
Jul 28, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Abhiyan Pandit, Bothina Hamad
Sep 20, 2019·The Journal of Physical Chemistry Letters·José D Cojal GonzálezJürgen P Rabe
Jan 13, 2021·ACS Applied Materials & Interfaces·Aristotelis P SgourosKonstantinos Papagelis
Sep 29, 2020·The Journal of Physical Chemistry Letters·Victor GervillaKostas Sarakinos

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Software Mentioned

LCBOP
AIREBO
LAMMPS
FFTW3

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