Al-bound hole polarons in TiO2

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DC Element	Wert	Sprache
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Bermeo, S.	es_ES
dc.date.accessioned	2017-06-16T22:03:18Z	-
dc.date.available	2009-08-13	es_ES
dc.date.available	2017-06-16T22:03:18Z	-
dc.date.issued	2009-09-18	es_ES
dc.date.submitted	19/08/2009	es_ES
dc.identifier	10.1016/j.chemphys.2009.08.006	es_ES
dc.identifier.isbn	3010104	es_ES
dc.identifier.other	10.1016/j.chemphys.2009.08.006	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19297	-
dc.description.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.	es_ES
dc.language	Inglés	es_ES
dc.subject	Aluminium doping	es_ES
dc.title	Al-bound hole polarons in TiO2	es_ES
dc.type	Article	es_ES
dc.publisher	Chemical Physics	es_ES
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