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 language||English (US)|
|Number of pages||9|
|State||Published - Jan 21 2016|
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): k128
Acknowledgements: A.H. and R.H. are grateful for support from EFree, an Energy Frontier Research Center, funded by the U.S. Department of Energy (Grant DESC0001057 at Cornell University), and from the U.S. National Science Foundation (Grant CHE-0910623). W.G. and M.D. acknowledge financial support from the Polish National Science Centre (NCN; Project HP 2012/06/M/ST5/00344). Computational resources provided by the Cornell NanoScale Facility (supported by the National Science Foundation through Grant ECS-0335765), the XSEDE network (provided by the National Center for Supercomputer Applications through Grant TG-DMR060055N), the KAUST Supercomputing Laboratory (Project ID k128), and the UK National Supercomputing Service (ARCHER Project ID d56) are gratefully acknowledged. Calculations at University of Warsaw were performed on ICM machines within Project G29-3.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.