Growth Mechanism and Origin of High sp^{3} Content in Tetrahedral Amorphous Carbon

Physical Review Letters
Miguel A CaroGábor Csányi

Abstract

We study the deposition of tetrahedral amorphous carbon (ta-C) films from molecular dynamics simulations based on a machine-learned interatomic potential trained from density-functional theory data. For the first time, the high sp^{3} fractions in excess of 85% observed experimentally are reproduced by means of computational simulation, and the deposition energy dependence of the film's characteristics is also accurately described. High confidence in the potential and direct access to the atomic interactions allow us to infer the microscopic growth mechanism in this material. While the widespread view is that ta-C grows by "subplantation," we show that the so-called "peening" model is actually the dominant mechanism responsible for the high sp^{3} content. We show that pressure waves lead to bond rearrangement away from the impact site of the incident ion, and high sp^{3} fractions arise from a delicate balance of transitions between three- and fourfold coordinated carbon atoms. These results open the door for a microscopic understanding of carbon nanostructure formation with an unprecedented level of predictive power.

References

May 1, 1995·Physical Review. B, Condensed Matter·K W GilkesJ Robertson
Oct 1, 1996·Physical Review. B, Condensed Matter·N A MarksM Parrinello
Jan 30, 1989·Physical Review Letters·G GalliM Parrinello
May 21, 2010·Physical Review Letters·Albert P BartókGábor Csányi
Jul 26, 2011·Nature Materials·Rustam Z KhaliullinMichele Parrinello
Dec 19, 2013·The Journal of Physical Chemistry Letters·Gabriele C SossoMarco Bernasconi
Nov 19, 2015·ACS Nano·Jitendra N TiwariKwang S Kim

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Citations

Sep 6, 2019·Advanced Materials·Volker L DeringerGábor Csányi
Sep 15, 2019·Molecular Neurobiology·Sami SainioTomi Laurila
Sep 22, 2020·Faraday Discussions·Daniel J ColeGábor Csányi
Jul 28, 2020·The Journal of Chemical Physics·Patrick RoweAngelos Michaelides
Sep 3, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jian LiuFlyura Djurabekova
Nov 16, 2019·Advanced Science·Lauri HimanenPatrick Rinke
Nov 22, 2018·Reports on Progress in Physics·Andrzej BurianKarolina Jurkiewicz
Feb 20, 2021·Physical Chemistry Chemical Physics : PCCP·Rong ChengC Z Wang
Mar 24, 2021·The Journal of Chemical Physics·Félix MusilMichele Ceriotti
May 29, 2021·Nature Materials·Pascal FriederichAlán Aspuru-Guzik
Sep 4, 2018·The Journal of Physical Chemistry. B·Felix C MocanuStephen R Elliott
Aug 17, 2021·Chemical Reviews·Volker L DeringerGábor Csányi
Aug 4, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Elli LeppänenTomi Laurila
Jan 4, 2019·Journal of Chemical Theory and Computation·Félix MusilMichele Ceriotti
Nov 30, 2018·Chemistry of Materials : a Publication of the American Chemical Society·Miguel A CaroTomi Laurila
Aug 17, 2020·Accounts of Chemical Research·Bingqing ChengGabor Csanyi
Feb 23, 2019·Journal of Chemical Theory and Computation·Max VeitGábor Csányi
Mar 28, 2020·Journal of Chemical Theory and Computation·Raimon FabregatClémence Corminboeuf
May 15, 2018·The Journal of Physical Chemistry Letters·Volker L DeringerGábor Csányi
Feb 1, 2020·Analytical Chemistry·Napat TrirojVittaya Amornkitbamrung
Sep 4, 2021·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Anja AarvaTomi Laurila
Nov 5, 2021·Advanced Materials·Yuxing ZhouVolker L Deringer

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