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SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.

Arnaud Fihey1, Christian Hettich2, Jérémy Touzeau1

  • 1Laboratoire Interfaces, Traitements, Organisation Et Dynamique Des Systèmes (ITODYS), CNRS UMR 7086, Université Paris Diderot Sorbonne Paris Cité, Bâtiment Lavoisier, 15 Rue Jean Antoine De Baïf, Paris Cedex 13, 75205, France.

Journal of Computational Chemistry
|August 18, 2015
PubMed
Summary
This summary is machine-generated.

New parameters for self-consistent charge density functional-based tight-binding (SCC-DFTB) accurately model gold-organic hybrid systems. This method shows excellent agreement with DFT for gold clusters and gold-thiolates.

Keywords:
chemisorptiondensity functional theorygold clusterpotential energy surfacethiolate moleculetight-binding

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Accurate modeling of gold-organic hybrid systems is crucial for nanotechnology and catalysis.
  • Existing computational methods may struggle with the complexity and scale of these systems.
  • Self-consistent charge density functional-based tight-binding (SCC-DFTB) offers a computationally efficient alternative.

Purpose of the Study:

  • To develop and validate a new parametrization for SCC-DFTB specifically for gold-organic hybrid systems.
  • To assess the accuracy of the new SCC-DFTB parameters against Density Functional Theory (DFT) benchmarks.
  • To enable reliable simulations of gold-thiolate interactions and properties.

Main Methods:

  • Introduced new Au-X (X = Au, H, C, S, N, O) parameters into an existing SCC-DFTB scheme.
  • Compared SCC-DFTB results with DFT calculations for gold bulk, gold clusters (Au2, Au4, Au8, Au20), and gold-thiolate models (Au3SCH3, Au25SCH3).
  • Evaluated geometrical, energetic, and electronic properties, including density of states and potential energy surfaces.

Main Results:

  • The new SCC-DFTB parameters accurately reproduce DFT results for small gold-thiolate compounds (Au3SCH3).
  • Different binding configurations of sulfur on gold were correctly described.
  • For larger models (Au25SCH3), SCC-DFTB showed good agreement with DFT for electronic properties and chemisorption energy surfaces.

Conclusions:

  • The developed SCC-DFTB parametrization provides a reliable and efficient tool for studying gold-organic hybrid systems.
  • This method accurately captures the electronic and geometric properties of gold-thiolate interactions.
  • The validated SCC-DFTB scheme can be applied to larger and more complex gold-organic nanostructures.