论文信息 - Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile

Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile

Abstract Model clusters are used for the study of geometric, energetic and electronic properties of the titanium dioxide form rutile. The calculations are performed with the semi-empirical MO method SINDO1. A systematic increase of the model clusters is presented with an extrapolation to bulk data. The influence of oxygen defects at the (110) surface on the electronic structure is investigated.

Thomas Bredow | Karl Jug | T. Bredow | K. Jug

[1] Karl Jug,et al. Extension of SINDO1 to transition metal compounds , 1992 .

[2] T. Bredow,et al. Theoretical investigations on adsorption at ion crystal surfaces , 1993 .

[3] Timothy Hughbanks,et al. Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K , 1987 .

[4] W. Göpel,et al. Surface defects of TiO2(110): A combined XPS, XAES AND ELS study , 1984 .

[5] T. Kutty,et al. Sacrificial photolysis of water on TiO2 fine powders prepared by the hydrothermal method , 1988 .

[6] R. Courths,et al. Valence band densities-of-states of TiO2(110) from resonant photoemission and photoelectron diffraction , 1992 .

[7] Gerald Geudtner,et al. Binding energies and bond distances of ion crystal clusters , 1993 .

[8] Karl Jug,et al. SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization , 1980 .

[9] Xenophon E. Verykios,et al. Effects of altervalent cation doping of titania on its performance as a photocatalyst for water cleavage , 1993 .

[10] C. Catlow,et al. Pseudopotential periodic hartree-fock study of rutile TiO2 , 1991 .

[11] W. M. Haynes. CRC Handbook of Chemistry and Physics , 1990 .

[12] Detlef W. Bahnemann,et al. Preparation and characterization of quantum-size titanium dioxide , 1988 .