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Publication Detail
Models of stoichiometric and oxygen-deficient surfaces of subnanoporous 12CaO center dot 7Al(2)O(3)
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Sushko PV, Shluger AL, Toda Y, Hirano M, Hosono H
  • Publisher:
    ROYAL SOC
  • Publication date:
    08/07/2011
  • Pagination:
    2066, 2083
  • Journal:
    P ROY SOC A-MATH PHY
  • Volume:
    467
  • Issue:
    2131
  • Print ISSN:
    1364-5021
  • Language:
    EN
  • Keywords:
    electride, surface, ab initio, nanoporous, TEMPERATURE-STABLE ELECTRIDE, ROOM-TEMPERATURE, OXIDE SURFACES, ANIONS, CATALYST, MAYENITE, CRYSTAL, METALS, MGO
  • Addresses:
    Sushko, PV
    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England

    Tohoku Univ
    WPI Adv Inst Mat Res
    Aoba Ku
    Sendai
    Miyagi
    9808577
    Japan

    Tokyo Inst Technol
    Mat & Struct Lab
    Yokohama
    Kanagawa
    2268503
    Japan
Abstract
Surface structures of stoichiometric and oxygen-deficient complex subnanoporous oxide 12CaO center dot 7Al(2)O(3) (C12A7) are generated by simulating lattice rupture under the influence of an external strain. Extra-framework anions are found to serve as buffers, maintaining stability of the lattice cages in both elastic and inelastic stretching regimes. Modification of the local atomic structure in the near-surface region reduces the band gap in stoichiometric insulating C12A7. On the contrary, the band gap appears in the oxygen-deficient form of C12A7, which is metallic in the bulk. This is due to formation of the surface electron traps, which differ both in the type of the local atomic structure and stability of the electronic states. The implications of this electronic structure for the surface chemical and electron emission properties are discussed.
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