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Related Experiment Videos

Isomers of Au8.

Ryan M Olson1, Mark S Gordon

  • 1Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

The Journal of Chemical Physics
|June 15, 2007
PubMed
Summary
This summary is machine-generated.

New calculations show gold cluster structures depend on computational methods. Advanced basis sets suggest planar gold clusters (Au8) are favored, challenging previous findings.

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Area of Science:

  • Computational chemistry
  • Theoretical physics
  • Materials science

Background:

  • Understanding the geometric and electronic properties of gold clusters is crucial for catalysis and nanotechnology.
  • Previous studies on neutral gold clusters (Au8) yielded conflicting results regarding their preferred geometric structures.

Purpose of the Study:

  • To re-evaluate the relative energies of neutral Au8 geometric isomers using advanced correlation consistent basis sets.
  • To calculate vertical ionization potentials for Au8 isomers.
  • To investigate the influence of basis set size and core-valence correlation on theoretical predictions.

Main Methods:

  • Utilized newly developed correlation consistent basis sets for gold.
  • Employed second-order Moller-Plesset perturbation theory (MP2).

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  • Applied coupled cluster singles and doubles with perturbative triples (CCSD(T)) level of theory.

    • Main Results:

    • MP2 calculations consistently favored nonplanar Au8 structures across all tested basis sets.
    • CCSD(T) calculations indicated a trend towards favoring planar Au8 structures as the basis set quality improved.
    • The study discussed the significant impact of basis set choice and core-valence correlation on the calculated energies and structures.

    Conclusions:

    • The choice of theoretical method and basis set significantly influences the predicted geometry of gold clusters.
    • Advanced computational approaches suggest planar structures may be more stable for Au8 than previously thought.
    • Further investigation into core-valence correlation effects is warranted for accurate gold cluster modeling.