書誌事項
- 公開日
- 2021-01-11
- 権利情報
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- https://creativecommons.org/licenses/by/4.0
- https://creativecommons.org/licenses/by/4.0
- DOI
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- 10.1038/s41467-020-20103-5
- 公開者
- Springer Science and Business Media LLC
説明
<jats:title>Abstract</jats:title><jats:p>Following the discovery of high-temperature superconductivity in the La–H system, we studied the formation of new chemical compounds in the barium-hydrogen system at pressures from 75 to 173 GPa. Using in situ generation of hydrogen from NH<jats:sub>3</jats:sub>BH<jats:sub>3</jats:sub>, we synthesized previously unknown superhydride BaH<jats:sub>12</jats:sub> with a pseudocubic (<jats:italic>fcc</jats:italic>) Ba sublattice in four independent experiments. Density functional theory calculations indicate close agreement between the theoretical and experimental equations of state. In addition, we identified previously known <jats:italic>P</jats:italic>6<jats:italic>/mmm</jats:italic>-BaH<jats:sub>2</jats:sub> and possibly BaH<jats:sub>10</jats:sub> and BaH<jats:sub>6</jats:sub> as impurities in the samples. Ab initio calculations show that newly discovered semimetallic BaH<jats:sub>12</jats:sub> contains H<jats:sub>2</jats:sub> and H<jats:sub>3</jats:sub><jats:sup>–</jats:sup> molecular units and detached H<jats:sub>12</jats:sub> chains which are formed as a result of a Peierls-type distortion of the cubic cage structure. Barium dodecahydride is a unique molecular hydride with metallic conductivity that demonstrates the superconducting transition around 20 K at 140 GPa.</jats:p>
収録刊行物
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- Nature Communications
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Nature Communications 12 (1), 273-, 2021-01-11
Springer Science and Business Media LLC