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Localisation assisted by the lattice relaxation and the optical absorption of extra-framework electrons in 12CaO·Al2O3

✍ Scribed by Peter V. Sushko; Alexander L. Shluger; Katsuro Hayashi; Masahiro Hirano; Hideo Hosono

Book ID
108215937
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
192 KB
Volume
25
Category
Article
ISSN
0928-4931

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Electronic structure and spectroscopic properties of interstitial anions in the nanoporous complex oxide 12CaO·7Al2O3
✍ Sushko, P. V. ;Muñoz Ramo, D. ;Shluger, A. L. 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 239 KB

## Abstract A novel nano‐porous oxide 12CaO·7Al~2~O~3~ (C12A7) can host a large concentration of interstitial ions, which are present in high concentrations of the order of 10^21^ cm^–3^. We use __ab initio__ calculations and an embedded cluster approach to investigate the effect of the interstitia