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Publication Detail
Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature
  • Publication Type:
    Journal article
  • Authors:
    Taioli S, Garberoglio G, Simonucci S, Beccara SA, Dapor M, Aversa L, Nardi M, Verucchi R, Iannotta S, Alfè D
  • Publication date:
    28/01/2013
  • Journal:
    Journal of Chemical Physics
  • Volume:
    138
  • Issue:
    4
  • Print ISSN:
    0021-9606
Abstract
In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C impact on the Si surface is in good agreement with our experimental findings. © 2013 American Institute of Physics.
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