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Where does the planar-to-nonplanar turnover occur in small gold clusters?

  • Author(s): Olson, Ryan M
  • Varganov, Sergey
  • Gordon, Mark S
  • Metiu, Horia
  • Chretien, Steeve
  • Piecuch, Piotr
  • Kowalski, Karol
  • Kucharski, Stanislaw A
  • Musial, Monika
  • et al.

Published Web Location

https://lib.dr.iastate.edu/chem_pubs/455
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Creative Commons 'BY-NC-ND' version 4.0 license
Abstract

Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au6 and Au8 clusters. All methods predict that the lowest energy isomer of Au6 is planar. For Au8, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CCSD(T) predict the lowest Au8 isomers to be nonplanar.

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