Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19297
Title: Al-bound hole polarons in TiO2
Authors: Stashans, A.
Bermeo, S.
Keywords: Aluminium doping
Issue Date: 18-Sep-2009
Publisher: Chemical Physics
Abstract: 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 ?SCF approach. © 2009 Elsevier B.V. All rights reserved.
URI: http://dspace.utpl.edu.ec/handle/123456789/19297
ISBN: 3010104
Other Identifiers: 10.1016/j.chemphys.2009.08.006
Appears in Collections:Artículos de revistas Científicas

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.