Al-bound hole polarons in TiO2
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 conf...
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| Aineistotyyppi: | article |
| Julkaistu: |
2009
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| Linkit: | http://dspace.utpl.edu.ec/handle/123456789/19297 |
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Lisää tagi | _version_ | 1858364506110951424 |
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| author | Stashans, A. |
| author2 | Bermeo, S. |
| author2_role | author |
| author_facet | Stashans, A. Bermeo, S. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Bermeo, S. |
| dc.date.none.fl_str_mv | 19/08/2009 2009-08-13 2009-09-18 2017-06-16T22:03:18Z 2017-06-16T22:03:18Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.chemphys.2009.08.006 3010104 10.1016/j.chemphys.2009.08.006 http://dspace.utpl.edu.ec/handle/123456789/19297 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Chemical Physics |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | Aluminium doping |
| dc.title.none.fl_str_mv | Al-bound hole polarons in TiO2 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| 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 ?SCF approach. © 2009 Elsevier B.V. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_384209cf1508dc95ecfcd471cbfbf024 |
| identifier_str_mv | 10.1016/j.chemphys.2009.08.006 3010104 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19297 |
| publishDate | 2009 |
| publisher.none.fl_str_mv | Chemical Physics |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Al-bound hole polarons in TiO2Stashans, A.Bermeo, S.Aluminium dopingChanges 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.Chemical Physics2017-06-16T22:03:18Z2009-08-132017-06-16T22:03:18Z2009-09-1819/08/2009info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.chemphys.2009.08.006301010410.1016/j.chemphys.2009.08.006http://dspace.utpl.edu.ec/handle/123456789/19297Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:18Zoai:dspace.utpl.edu.ec:123456789/19297Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:18Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Al-bound hole polarons in TiO2 Stashans, A. Aluminium doping |
| status_str | publishedVersion |
| title | Al-bound hole polarons in TiO2 |
| title_full | Al-bound hole polarons in TiO2 |
| title_fullStr | Al-bound hole polarons in TiO2 |
| title_full_unstemmed | Al-bound hole polarons in TiO2 |
| title_short | Al-bound hole polarons in TiO2 |
| title_sort | Al-bound hole polarons in TiO2 |
| topic | Aluminium doping |
| url | http://dspace.utpl.edu.ec/handle/123456789/19297 |