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The performance of density functional and wavefunction-based methods for 2D and 3D structures of Au10.

Daniel A Götz1, Rolf Schäfer, Peter Schwerdtfeger

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Germany. goetz@cluster.pc.chemie.tu-darmstadt.de

Journal of Computational Chemistry
|May 31, 2013
PubMed
Summary

Determining the 2D to 3D structural transition in gold clusters (Au10) is complex. Most computational methods struggle to accurately predict isomer stability compared to coupled cluster theory, leaving the transition elusive.

Keywords:
Møller-Plesset perturbation theorygold clusters, structure and energetics • density functional theory • coupled cluster theory

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • The transition from 2D to 3D structures in small gold clusters occurs around 10 atoms.
  • Discrepancies exist between Density Functional Theory (DFT) and Møller-Plesset perturbation theory (MP2) for predicting the structure of Au10.
  • The reliability of single-reference MP2 for metallic systems and the performance of DFT approximations for gold clusters are questionable.

Purpose of the Study:

  • To investigate the energetically low-lying 2D and 3D isomers of the gold cluster Au10.
  • To compare the accuracy of various computational methods, including DFT and wavefunction-based approaches, for describing these gold clusters.
  • To clarify the 2D to 3D structural transition in small gold clusters.

Main Methods:

  • Quantum chemical calculations were performed for the gold cluster Au10.
  • A variety of density functionals were employed.
  • Wavefunction-based methods, including coupled cluster theory (with and without perturbative triple corrections), were utilized for comparison.

Main Results:

  • Most computational methods tested did not accurately predict the energetic sequence of isomers compared to coupled cluster theory.
  • Perturbative triple corrections in coupled cluster calculations altered the predicted cluster stability order.
  • Second-order Møller-Plesset theory was found to be unsuitable for accurately describing these gold cluster systems.

Conclusions:

  • The precise onset of the 2D to 3D transition in small gold clusters remains elusive due to computational method limitations.
  • Accurate prediction of isomer stability is crucial for understanding structural transitions in gold clusters.
  • Coupled cluster theory, particularly with higher-level corrections, provides a more reliable benchmark for these systems than DFT or MP2.