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Atomistic Simulations of Fe(CO)5 Fragmentation Dynamics on a Substrate.

Hlib Lyshchuk1,2, Alexey V Verkhovtsev3, Juraj Fedor1

  • 1J. Heyrovský Institute of Physical Chemistry, Czech Academy of Sciences, Dolejškova 3, 18223 Prague, Czech Republic.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
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PubMed
Summary

Electron beam irradiation causes iron pentacarbonyl fragmentation, influencing nanofabrication. Fragmentation dynamics are similar across substrates but affected by binding strength and substrate structure.

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Area of Science:

  • Surface science
  • Computational chemistry
  • Materials science

Background:

  • Electron-induced dissociation of organometallic molecules is crucial for focused electron beam nanofabrication.
  • Molecular fragmentation impacts the elemental composition and metal content of nanodeposits.

Purpose of the Study:

  • To investigate the fragmentation dynamics of iron pentacarbonyl (Fe-(CO)5) upon electron irradiation.
  • To explore the influence of different substrates on Fe-(CO)5 fragmentation.

Main Methods:

  • Irradiation-driven molecular dynamics (IDMD) simulations were employed.
  • Simulations included covalent bond breaking and explicit substrate dynamics.
  • Fe-(CO)5 was studied on crystalline Au(111), Au(100), polycrystalline gold, and amorphous carbon.

Main Results:

  • Fragmentation dynamics of Fe-(CO)5 were found to be similar across various substrates.
  • Substrate binding strength and structural irregularity influenced Fe-(CO)5 orientation and fragmentation.
  • The study simulated covalent bond breaking and substrate dynamics.

Conclusions:

  • The findings provide insights into nanostructure formation via focused electron beams.
  • Results aid in interpreting surface science experiments involving electron beam irradiation of molecular systems.