Published September 18, 2009 | Version v1
Journal article Metadata-only

Al-bound hole polarons in TiO2

Creators

  • 1. Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)
  • 2. Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

Description

Changes in the structural and electronic properties of TiO2 (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial configuration are discussed. The occurrence of well-localized one-center hole polarons in rutile may influence its photocatalytic activity. Optical absorption energy for this hole center is obtained, 0.4 eV, using the ΔSCF approach.

Availability note (English)

Available from http://dx.doi.org/10.1016/j.chemphys.2009.08.006

Additional details

Identifiers

DOI
10.1016/j.chemphys.2009.08.006;
PII
S0301-0104(09)00254-7;

Publishing Information

Journal Title
Chemical Physics
Journal Volume
363
Journal Issue
1-3
Journal Page Range
p. 100-103
ISSN
0301-0104
CODEN
CMPHC2

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
43072258
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ALUMINIUM; CONFIGURATION; ENERGY ABSORPTION; HARTREE-FOCK METHOD; HOLES; IMPURITIES; MILLI EV RANGE; PHOTOCATALYSIS; POLARONS; RUTILE; TITANIUM OXIDES
Descriptors DEC
ABSORPTION; APPROXIMATIONS; CALCULATION METHODS; CATALYSIS; CHALCOGENIDES; ELEMENTS; ENERGY RANGE; MATERIALS; METALS; MINERALS; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; QUASI PARTICLES; RADIOACTIVE MATERIALS; RADIOACTIVE MINERALS; SORPTION; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS

Optional Information

Copyright
Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.