| Pressure-Stabilized Sodium Polyhydrides: NaH_{n} (n>1). | |
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MedLine Citation:
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PMID: 21770539 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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Computations on NaH_{n}, n=6-12, show that NaH_{9} is stable by P=25 GPa. Cmc2_{1}-NaH_{9} containing both H_{2} and H^{-} units is metallic at P>250 GPa. Other phases with only H_{2} units metallize at lower pressures as a result of the partial filling of the H_{2} σ_{u}^{*} 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 300 GPa. 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. |
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Authors:
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Pio Baettig; Eva Zurek |
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Publication Detail:
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Type: Journal Article Date: 2011-06-08 |
Journal Detail:
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Title: Physical review letters Volume: 106 ISSN: 1079-7114 ISO Abbreviation: Phys. Rev. Lett. Publication Date: 2011 Jun |
Date Detail:
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Created Date: 2011-07-20 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0401141 Medline TA: Phys Rev Lett Country: United States |
Other Details:
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Languages: eng Pagination: 237002 Citation Subset: IM |
Affiliation:
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Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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