Au 60 -: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au 13

Seema Pande, Xingao Gong, Lai Sheng Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

Abstract

Among coinage metal nanoclusters with 55 atoms, only Ag 55 - and Cu 55 - are the geometric magic-number clusters, as both exhibit icosahedral symmetry. Au 55 - , however, exhibits much lower symmetry due largely to the strong relativistic bonding effect. In this study, we collect a much larger population (>10,000 isomers) of low-energy isomers of Au 55 - to Au 60 - by using the combined density-functional theory and basin-hopping global optimization method. We also include the spin-orbit effect in the density-functional theory computation to achieve simulated photoelectron spectra in quantitative fashion. Remarkably, we uncover that the Au 13 core with the highest icosahedral (I h ) symmetry emerges at the size of Au 60 - . Stability analysis suggests that Au 57 - with 58 valence electrons, an electronic magic number, is the relatively more stable cluster in the size range considered. Overall, in this size range we reveal a compromise between the trend toward having a perfect icosahedral 13-atom core and the strong relativistic bonding effect.

Original languageEnglish (US)
Pages (from-to)1820-1827
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume10
Issue number8
DOIs
StatePublished - Apr 18 2019

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Gold
Isomers
Density functional theory
Coinage
gold
Atoms
Nanoclusters
symmetry
Global optimization
isomers
Photoelectrons
density functional theory
Orbits
Metals
nanoclusters
atoms
Electrons
photoelectrons
valence
orbits

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Au 60 - : The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au 13. / Pande, Seema; Gong, Xingao; Wang, Lai Sheng; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry Letters, Vol. 10, No. 8, 18.04.2019, p. 1820-1827.

Research output: Contribution to journalArticle

Pande, Seema ; Gong, Xingao ; Wang, Lai Sheng ; Zeng, Xiao Cheng. / Au 60 - : The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au 13. In: Journal of Physical Chemistry Letters. 2019 ; Vol. 10, No. 8. pp. 1820-1827.
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