AuO: Evolving from Dis- to Comproportionation and Back Again

Andreas Hermann, Mariana Derzsi, Wojciech Grochala, Roald Hoffmann

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

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 AuI/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 AuIIO structures dominate, and metallization is predicted at 329 GPa.
Original languageEnglish (US)
Pages (from-to)1278-1286
Number of pages9
JournalInorganic Chemistry
Volume55
Issue number3
DOIs
StatePublished - Jan 21 2016
Externally publishedYes

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