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- W1983949892 abstract "Hydrogen storage in the Pd12 cubo-octahedron cluster is studied theoretically using a self-consistent density-functional scheme with a norm-conserving pseudopotential. A cubo-octahedron Pd12 cluster is assumed to be a model for the new PdH structure having superabundant vacancies that was found recently. The cluster calculation predicts that octahedral and tetrahedral sites neighbouring a vacancy in the face-centred cubic lattice are duplicated. The configuration entropy for hydrogen sites is estimated within the cluster model and it is thought to be the cause of the formation of the superabundant vacancies. Since this structure does not lose its configuration entropy when the hydrogen concentration becomes high, it is suitable for use as a hydrogen-storage medium." @default.
- W1983949892 created "2016-06-24" @default.
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- W1983949892 date "2002-01-18" @default.
- W1983949892 modified "2023-09-26" @default.
- W1983949892 title "Cluster model study for a new PdH phase with superabundant vacancies" @default.
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- W1983949892 doi "https://doi.org/10.1088/0953-8984/14/4/311" @default.
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