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Sushko et al. demonstrated by ab initio embedded cluster calculations that a deformed cage is stabilized when it captures an electron, which localizes electrons for the dilute extra electron limit [15,16]. They also noted that standard density functional theories often tend to delocalize electron density. Although the present calculation does not consider these effects, it is thought sufficient for understanding the electronic states of the electrons clathrated at a high density.
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2442483408
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note
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Several measurements showed some distribution in work function values for different sample lots, which would be due to the difficulty in preparing the same sample surface by mechanical polishing. However, the values are in the range of 0.610.1 eV.
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19
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0020207088
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A similar, weak DOS was observed on transparent conductive oxides with large carrier densities: a) P. A. Cox, R. G. Egdell, C. Harding, A. F. Orchard, W. R. Patterson, P. J. Tavener, Solid State Commun. 1982, 44, 837. b) P. A. Cox, R. G. Egdell, C. Harding, W. R. Patterson, P. J. Tavener, Surf. Sci. 1982, 123, 179.
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2442527368
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note
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"Interstitial" DOS indicates electron density outside the muffin-tin wells used for the LAPW/APW calculations.
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22
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2442563207
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note
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The work function value obtained, ≈ 0.6 eV, is similar to those reported for organic electrides [18,22]. It was recently suggested that grain boundary defects might be the origin of electron field emission in organic electrides [22]. However, our material is a single crystal and more stable than organic electrides. Therefore, it is unlikely that this hypothesis explains our observations.
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2442601045
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The electride is also fabricated from densely sintered polycrystalline and thin films.
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