Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds.
J Am Chem Soc
; 139(25): 8740-8751, 2017 06 28.
Article
en En
| MEDLINE
| ID: mdl-28627173
ABSTRACT
In a search for gold hydrides, an initial discouraging result of no theoretical stability in any binary AuHn at P < 300 GPa was overcome by introducing alkali atoms as reductants. A set of AAuH2 compounds, A = Li, Na, K, Rb, and Cs, is examined; of these, certain K, Rb, and Cs compounds are predicted to be thermodynamically stable. All contain AuH2- molecular units and are semiconducting at P = 1 atm, and some form metallic and superconducting symmetrically bonded AuHAu sheets under compression. To induce metallicity by bringing the Au atoms closer together under ambient conditions, we examined alkaline earth ion substitution for two A, i.e., materials of composition 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 calculated superconducting transition temperatures for these materials.
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01-internacional
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MEDLINE
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En
Revista:
J Am Chem Soc
Año:
2017
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Article
País de afiliación:
Estados Unidos
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EEUU
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ESTADOS UNIDOS
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ESTADOS UNIDOS DA AMERICA
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EUA
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UNITED STATES
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UNITED STATES OF AMERICA
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US
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USA