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Superatomic Orbitals under Spin-Orbit Coupling.

De-En Jiang1, Michael Kühn2, Qing Tang1

  • 1†Department of Chemistry, University of California, Riverside, California 92521, United States.

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|August 18, 2015
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Summary
This summary is machine-generated.

Spin-orbit coupling (SOC) explains the double peaks in the UV-vis spectrum of the gold Au25(SR)18(-) cluster, resolving a long-standing mystery in superatom complex research.

Keywords:
gold nanoclustersoptical absorptionspin−orbit couplingtwo-component TDDFT

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Area of Science:

  • Quantum Chemistry
  • Nanomaterials Science
  • Spectroscopy

Background:

  • The Au25(SR)18(-) cluster is a well-studied model for superatom complex behavior in monolayer-protected metal clusters.
  • Discrepancies exist between experimental low-temperature UV-vis absorption spectra and theoretical simulations for this cluster below 2.0 eV.

Purpose of the Study:

  • To resolve the mystery of the double peaks observed in the low-temperature UV-vis absorption spectrum of the Au25(SR)18(-) cluster.
  • To investigate the role of spin-orbit coupling (SOC) in the electronic structure and optical properties of thiolated gold nanoclusters.

Main Methods:

  • Utilized scalar relativistic time-dependent density functional theory (TDDFT) for initial simulations.
  • Employed a recently implemented two-component TDDFT approach incorporating spin-orbit coupling (SOC).

Main Results:

  • Scalar relativistic TDDFT predicted only a single absorption peak, failing to reproduce the experimental spectrum.
  • Two-component TDDFT, including SOC, successfully reproduced the experimental double peaks below 2.0 eV.
  • SOC was shown to split the 1P superatomic HOMO orbitals, leading to the observed spectral feature.

Conclusions:

  • Spin-orbit coupling (SOC) is crucial for accurately understanding the electronic structure and optical absorption spectra of thiolated gold nanoclusters like Au25(SR)18(-).
  • Previous theoretical studies likely underestimated the impact of SOC on these systems.
  • This work emphasizes the necessity of considering SOC for precise theoretical predictions in gold nanocluster research.