Electronic structure and spectroscopic properties of interstitial anions in the nanoporous complex oxide 12CaO·7Al2O3

✍ Scribed by Sushko, P. V. ;Muñoz Ramo, D. ;Shluger, A. L.

• Book ID: 105364147
• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 239 KB
• Volume: 204
• Category: Article
• ISSN: 0031-8965
• DOI: 10.1002/pssa.200673845

✦ Synopsis

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 interstitial ions on the optical absorption of C12A7. It is demonstrated that the position of the absorption edge can shift in the range of at least 1.5 eV depending on the chemical composition of different interstitial ions. This property of C12A7 can be used for fabrication of materials with tuneable band gaps on the basis of the same lattice host. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)