Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
Artikel i vetenskaplig tidskrift, 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)]

superconductivity

metal hydrides

Gold chemistry

structure prediction

computational material design

Författare

Martin Rahm

Chalmers, Kemi och kemiteknik, Kemi och biokemi, Fysikalisk kemi

Roald Hoffmann

Cornell University

N. W. Ashcroft

Cornell University

Journal of the American Chemical Society

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

Vol. 139 8740-8751

Ämneskategorier

Oorganisk kemi

Materialkemi

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1021/jacs.7b04456

PubMed

28627173