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Título : | Al-bound hole polarons in TiO2 |
Autor : | Stashans, A. Bermeo, S. |
Palabras clave : | Aluminium doping |
metadata.dc.date.available: | 2009-08-13 2017-06-16T22:03:18Z |
Fecha de publicación : | 18-sep-2009 |
Editorial : | Chemical Physics |
Resumen : | 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. |
metadata.dc.identifier.other: | 10.1016/j.chemphys.2009.08.006 |
URI : | http://dspace.utpl.edu.ec/handle/123456789/19297 |
ISBN : | 3010104 |
Otros identificadores : | 10.1016/j.chemphys.2009.08.006 |
Otros identificadores : | 10.1016/j.chemphys.2009.08.006 |
metadata.dc.language: | Inglés |
metadata.dc.type: | Article |
Aparece en las colecciones: | Artículos de revistas Científicas |
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