Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
Journal article, 2017

In a search for gold hydrides, an initial discouraging result of no theor. stability in any binary AuHn at P < 300 GPa was overcome by introducing alkali atoms as reductants. A set of AAuH2 compds., A = Li, Na, K, Rb, and Cs, was examd.; of these, certain K, Rb, and Cs compds. are predicted to be thermodynamically stable. All contain AuH2- mol. units and are semiconducting at P = 1 atm, and some form metallic and superconducting sym. bonded AuHAu sheets under compression. To induce metallicity by bringing the Au atoms closer together under ambient conditions, the authors examd. alk. earth ion substitution for two A, i.e., materials AE(AuH2)2. For AE = Ba and Sr, the materials are already marginally metallic at P = 1 atm and the combination of high and low phonon frequencies and good electron-phonon coupling leads to reasonably high calcd. superconducting transition temps. for these materials. [on SciFinder(R)]


metal hydrides

Gold chemistry

structure prediction

computational material design


Martin Rahm

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Roald Hoffmann

Cornell University

N. W. Ashcroft

Cornell University

Journal of the American Chemical Society

0002-7863 (ISSN) 1520-5126 (eISSN)

Vol. 139 25 8740-8751

Subject Categories

Inorganic Chemistry

Materials Chemistry

Theoretical Chemistry

Condensed Matter Physics





More information

Latest update