Pressure-stabilized sodium polyhydrides: NaHn (n>1)

Pio Baettig; Eva Zurek

doi:10.1103/PhysRevLett.106.237002

Pressure-stabilized sodium polyhydrides: NaH_n (n>1)

Pio Baettig
, Eva Zurek

Chemistry

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

108 Scopus citations

Abstract

Computations on NaH_n, n=6-12, show that NaH₉ is stable by P=25GPa. Cmc2₁-NaH₉ containing both H ₂ and H^- units is metallic at P>250GPa. Other phases with only H₂ units metallize at lower pressures as a result of the partial filling of the H₂ σu* bands by the Na 3s electrons. Pressure induced overlap of the Na 2p cores forestalls closure of the band gap in the odd phases with H^- atoms, but the even phases remain good metals up to 300GPa. The lower the IP of the metal, the lower the pressure at which MH_n with n>1 become stable. The larger the radius of M, the greater the optimal value of n.

Original language	English
Article number	237002
Journal	Physical Review Letters
Volume	106
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevLett.106.237002
State	Published - Jun 8 2011

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title = "Pressure-stabilized sodium polyhydrides: NaHn (n>1)",

abstract = "Computations on NaHn, n=6-12, show that NaH9 is stable by P=25GPa. Cmc21-NaH9 containing both H 2 and H- units is metallic at P>250GPa. Other phases with only H2 units metallize at lower pressures as a result of the partial filling of the H2 σu* bands by the Na 3s electrons. Pressure induced overlap of the Na 2p cores forestalls closure of the band gap in the odd phases with H- atoms, but the even phases remain good metals up to 300GPa. The lower the IP of the metal, the lower the pressure at which MHn with n>1 become stable. The larger the radius of M, the greater the optimal value of n.",

author = "Pio Baettig and Eva Zurek",

year = "2011",

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doi = "10.1103/PhysRevLett.106.237002",

language = "English",

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AU - Zurek, Eva

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N2 - Computations on NaHn, n=6-12, show that NaH9 is stable by P=25GPa. Cmc21-NaH9 containing both H 2 and H- units is metallic at P>250GPa. Other phases with only H2 units metallize at lower pressures as a result of the partial filling of the H2 σu* bands by the Na 3s electrons. Pressure induced overlap of the Na 2p cores forestalls closure of the band gap in the odd phases with H- atoms, but the even phases remain good metals up to 300GPa. The lower the IP of the metal, the lower the pressure at which MHn with n>1 become stable. The larger the radius of M, the greater the optimal value of n.

AB - Computations on NaHn, n=6-12, show that NaH9 is stable by P=25GPa. Cmc21-NaH9 containing both H 2 and H- units is metallic at P>250GPa. Other phases with only H2 units metallize at lower pressures as a result of the partial filling of the H2 σu* bands by the Na 3s electrons. Pressure induced overlap of the Na 2p cores forestalls closure of the band gap in the odd phases with H- atoms, but the even phases remain good metals up to 300GPa. The lower the IP of the metal, the lower the pressure at which MHn with n>1 become stable. The larger the radius of M, the greater the optimal value of n.

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JO - Physical Review Letters

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ER -

Pressure-stabilized sodium polyhydrides: NaH_n (n>1)

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