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Engineering magic number Au19 and Au20 cage structures using electron withdrawing atoms.

Heather M Gaebler1, Julianna R Castiglione1, Ian P Hamilton1

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Gold cages, a type of gold nanoparticle, possess favorable physicochemical properties.
  • Chemical stability is crucial for the practical application of gold cage structures.
  • Transforming non-magic number cages into magic number cages enhances stability.

Purpose of the Study:

  • To investigate the electronic properties of gold cages (Au19X and Au20X2, where X = F, Cl, Br, I).
  • To enhance the chemical stability of gold cages by introducing electron-withdrawing groups.
  • To determine if halogen substitution can convert non-magic number gold cages into magic number structures.

Main Methods:

  • Computational optimization of initial gold cage geometries to verify local minima.
  • Attachment of halogen atoms (F, Cl, Br, I) to gold cages.
  • Calculation of Nuclear Independent Chemical Shift (NICS) values and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) gaps.

Main Results:

  • More electronegative halogens resulted in more negative NICS values, indicating increased aromaticity.
  • Au19F and Au20F2 exhibited the most negative NICS values, signifying enhanced spherical aromaticity.
  • Iodine substitution led to the most positive NICS value and the smallest HOMO-LUMO gap.

Conclusions:

  • Electron-withdrawing halogen groups can positively charge gold cages, enhancing their stability.
  • Fluorine substitution is most effective in achieving magic number gold cage structures with high aromaticity.
  • The study provides insights into tuning the electronic properties and stability of gold nanoparticles.