The influence of the crystal lattice structure on the conduction band energy of oxides of titanium(IV)

✍ Scribed by Michael Grätzel; François P. Rotzinger

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 265 KB
• Volume: 118
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85335-5

✦ Synopsis

The reducing properties of conduction band elatrons of anatase, t-utile and strontium titanate were correlated with their ~LI-IJZLYES It -shown by extended HDckel MO calculations on model complexes rhat the energy levels of the lowest unc-xupied molecular orbiti (LUMOs) involving predominantly the 3d, orbitals ly. u and yz of Ti are sensitive IO the lattice structure The calculated LUMO energies are m qualitative agreement with experimental flat-band potentials (Em) and band-gap encrgis (E,) The presently unknown Eg and Em of bro@kite art estimated as 3.14 eV and = -0.03 V versus NHE respectively. These values are intermediate between anaw and t-utile.