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Phys Rev Lett. 2003 Sep 19;91(12):126401. Epub 2003 Sep 18.

Electron localization and a confined electron gas in nanoporous inorganic electrides.

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Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.


The nanoporous main group oxide 12CaO.7Al(2)O3 (C12A7) can be transformed from a wide-gap insulator to an electride where electrons substitute anions in cages constituting a positive frame. Our ab initio calculations of the electronic structure of this novel material give a consistent explanation of its high conductivity and optical properties. They show that the electrons confined in the inert positive frame are localized in cages and undergo hopping between neighboring cages. The results are useful for the understanding of behavior of confined electron gas of different topology and electron-phonon coupling, and for designing new transparent conductors, electron emitters, and electrides.

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