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Silicon Nanocrystal Functionalization: Analytic Fitting of DFTB Parameters.

Fabio Trani1,2, Vincenzo Barone1,2

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy.

Journal of Chemical Theory and Computation
|November 25, 2015
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Density functional tight binding (DFTB) accurately models organic functionalization on silicon nanocrystals. This method, combined with ONIOM corrections, yields reliable adsorption energies and structures for nanomaterials.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Nanotechnology

Background:

  • Silicon nanocrystals are crucial in nanotechnology.
  • Understanding surface functionalization is key for tuning nanocrystal properties.
  • Accurate computational methods are needed to study these systems.

Purpose of the Study:

  • To apply a density functional tight binding (DFTB) scheme to functionalized silicon nanocrystals.
  • To compute adsorption energies for organic functionalization on Si(100) and Si(111) surfaces.
  • To validate the accuracy of the DFTB method with ONIOM corrections.

Main Methods:

  • Density Functional Tight Binding (DFTB) scheme with analytic functional representation.
  • ONIOM(QM:QM') approach to correct DFTB overbinding.
  • Simulation of hundreds-of-atoms silicon nanocrystals with reconstructed Si(100) and H-terminated Si(111) surfaces.

Main Results:

  • Computed adsorption energies for organic functionalization on silicon nanocrystal surfaces.
  • Achieved good agreement with high-level reaction energies.
  • Obtained accurate structural configurations for functionalized nanocrystals.

Conclusions:

  • The DFTB scheme, enhanced by ONIOM corrections, is a reliable method for studying functionalized silicon nanocrystals.
  • This approach provides accurate predictions of adsorption energies and structural properties.
  • The findings support the use of DFTB for designing functional nanomaterials.