ChemInform Abstract: Theoretical Study of the Intercalation of Li into TiO2 Structures.

✍ Scribed by Lubomir Benco; Jean-Luc Barras; Claude Auguste Daul; Erich Deiss

• Publisher: John Wiley and Sons
• Year: 2010
• Weight: 28 KB
• Volume: 30
• Category: Article
• ISSN: 0931-7597
• DOI: 10.1002/chin.199914002

✦ Synopsis

Theoretical Study of the Intercalation of Li into TiO 2 Structures. -First principles LAPW (linearized augmented plane wawe) and semiempirical EHT methodology is used to characterize the bonding in LiTi 2 O 4 (spinel) and LiTiO 2 (trigonal) as well as the corresponding Li-extracted TiO 2 structures. Deintercalated compounds of both structures are broad band insulators with a gap of ≈2 eV, whereas upon intercalation they become conductors with the Fermi level situated within the d-band. -(BENCO, LUBOMIR; BARRAS,