title: AuO: Evolving from Dis- to Comproportionation and Back Again.
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 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(II)O structures dominate, and metallization is predicted at 329 GPa.
authors.affiliation: Centre for Science at Extreme Conditions and School of Physics and Astronomy, The University of Edinburgh , Peter Guthrie Tait Road, Edinburgh EH9 3FD, United Kingdom.
authors.forename: Andreas
authors.initials: A
authors.lastname: Hermann
authors.affiliation: Centre for New Technologies, University of Warsaw , Żwirki i Wigury 93, 02089 Warsaw, Poland.
authors.forename: Mariana
authors.initials: M
authors.lastname: Derzsi
authors.affiliation: Centre for New Technologies, University of Warsaw , Żwirki i Wigury 93, 02089 Warsaw, Poland.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Grochala
authors.affiliation: Department of Chemistry and Chemical Biology, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Roald
authors.initials: R
authors.lastname: Hoffmann