First Principles Studies of Fe-Containing Aluminosilicate and Aluminogermanate Nanotubes

• Published in: Journal of chemical theory and computation Vol. 5; no. 12; pp. 3224 - 3231
• Main Author: Alvarez-Ramírez, Fernando
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.12.2009
• Subjects: Condensed Matter, Interfaces, and Materials
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct9004992

A theoretical study of the electronic effects of the inclusion of iron on aluminosilicates and aluminogermanates nanotubes with imogolite-like structure was carried out by unrestricted all-electron density functional theory calculations of periodic boundary models. The iron ion was incorporated to the imogolitic models by an isomorphic substitution of Al by Fe and by the adsorption of the Fe ion in the inner and outer nanotube structure in the octahedral hydrated configuration. Additionally, the effects of the Fe concentration in the interval 0.05 ≤ x ≤ 0.1 were analyzed. We observe a drastic reduction of the bandgap value from 4.6 to 2.6 eV and from 4.2 to 1.0 eV for the silicon and germanium respectively. Finally, in all the models there is a shift of the Fermi energy toward the gap region as a result of the inclusion of iron electronic states in the bandgap region.