AuO: Evolving from Dis- to Comproportionation and Back Again

Hermann, Andreas; Derzsi, Mariana; Grochala, Wojciech; Hoffmann, Roald

doi:10.1021/acs.inorgchem.5b02528

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

Journal Article · Thu Jan 21 00:00:00 EST 2016 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.5b02528· OSTI ID:1371230

Hermann, Andreas ^[1]; Derzsi, Mariana ^[2]; Grochala, Wojciech ^[2]; Hoffmann, Roald ^[3]

Univ. of Edinburgh, Scotland (United Kingdom)
Univ. of Warsaw (Poland)
Cornell Univ., Ithaca, NY (United States)

The structural, electronic, and dynamic properties of hypothetical gold(II) oxide (AuO) are studied theoretically, at atmospheric and elevated pressures, with the use of hybrid density functional theory. At $$p$$ = 1 atm, hypothetical AuO (metastable with respect to the elements) is predicted to crystallize in a new structure type, unique among the late-transition-metal monoxides, with disproportionation of the Au ions to Au^I/III and featuring aurophilic interactions. Under pressure, familiar structure types are stabilized: a semiconducting AgO-type structure at ~2.5 GPa and, with a further increase of the pressure up to ~80 GPa, an AuSO₄-type structure containing Au₂ pairs. Finally, above 105 GPa, distorted NaCl- and CsCl-type Au^IIO structures dominate, and metallization is predicted at 329 GPa.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001057

OSTI ID:: 1371230

Journal Information:: Inorganic Chemistry, Vol. 55, Issue 3; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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

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