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Mixed-valence Compounds: AuO2 and AuS.

Meng Tang1, Yanmei Zhang1, Siya Li1

  • 1Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, National Demonstration Center for Experimental Physics Education, Northeast Normal University, Changchun, 130024, China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 2, 2018
PubMed
Summary
This summary is machine-generated.

Researchers discovered novel mixed-valence gold (Au) compounds, AuO2 and AuS, using advanced computational methods. These findings expand the understanding of gold chemistry and semiconductor properties in binary gold-oxygen and gold-sulfur materials.

Keywords:
density functional theoryelectronic propertiesgold chemistrymixed-valence compoundsstructural prediction

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Area of Science:

  • Inorganic Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Mixed-valence compounds exhibit unique properties and diverse applications.
  • Gold (Au) chemistry has seen recent significant advancements.
  • Mixed-valence states in gold-oxygen (Au-O) binary compounds remained unreported.

Purpose of the Study:

  • To identify novel mixed-valence compounds involving gold.
  • To investigate the structural and electronic properties of new Au-O and Au-S binary compounds.
  • To explore the impact of pressure on the stability of these compounds.

Main Methods:

  • First-principles swarm structure searching calculations were employed.
  • Electronic structure and properties were analyzed.
  • The effect of pressure on thermodynamic stability was investigated.

Main Results:

  • Two new mixed-valence compounds, AuO2 and AuS, were successfully identified.
  • AuO2 exhibits mixed-valence states of Au(III) and Au(V), a first for Au-O binary compounds.
  • AuS displays Au(I)/Au(III) mixed-valence states.
  • Both compounds are narrow band gap semiconductors with significant Au 5d and O 2p/S 3p hybridization.
  • Distinct pressure-dependent thermodynamic stabilities were observed for Au-O and Au-S systems.

Conclusions:

  • The discovery of mixed-valence AuO2 and AuS expands the known chemistry of gold binary compounds.
  • These materials present interesting semiconductor properties due to strong orbital hybridization.
  • Understanding their distinct pressure responses offers insights into materials design.