Models of stoichiometric and oxygen-deficient surfaces of subnanoporous 12CaO•7Al2O3

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.