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AuO: Evolving from Dis- to Comproportionation and Back Again.

Andreas Hermann1, Mariana Derzsi2, Wojciech Grochala2

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This summary is machine-generated.

This study theoretically investigates hypothetical gold(II) oxide (AuO) under varying pressures. It predicts unique structures at ambient and high pressures, with metallization occurring at 329 GPa.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Physics

Background:

  • Gold oxides are underexplored, particularly the hypothetical gold(II) oxide (AuO).
  • Understanding the behavior of transition metal oxides under pressure is crucial for materials science.

Purpose of the Study:

  • To theoretically investigate the structural, electronic, and dynamic properties of hypothetical gold(II) oxide (AuO).
  • To predict the phase transitions and metallization of AuO under varying pressures.

Main Methods:

  • Hybrid density functional theory (DFT) was employed for theoretical calculations.
  • Simulations were performed at atmospheric and elevated pressures.

Main Results:

  • At 1 atm, a novel metastable AuO structure with disproportionated Au(I/III) and aurophilic interactions is predicted.
  • Under pressure, AuO stabilizes in AgO-type (semiconducting, ~2.5 GPa) and AuSO4-type (with Au2 pairs, ~80 GPa) structures.
  • Distorted NaCl- and CsCl-type structures emerge above 105 GPa, with metallization predicted at 329 GPa.

Conclusions:

  • Hypothetical gold(II) oxide exhibits complex structural behavior under pressure.
  • AuO transitions from a unique metastable phase to known structures, eventually becoming metallic at extreme pressures.