An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
Autor(a) principal: | |
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Data de Publicação: | 1997 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:5<625 http://hdl.handle.net/11449/223835 |
Resumo: | We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using a contracted basis set, developed by Huzinaga et al., to represent the atomic centers on the (110) surface for the large (TiO2)15 cluster model. The change of the values for the net atomic charges and band gap after oxygen vacancy formation and the presence of dopants in the lattice are analyzed and discussed. It is shown that the formation of oxygen vacancies decreases the band gap while an opposite effect is found when dopants are located in the reduced surface. The theoretical results are compared with available experimental data. A plausible explanation of the varistor behavior of this system is proposed. © 1997 John Wiley & Sons, Inc. |
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An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface modelsAb initioDopingOxygen vacancyTitanium oxide surfaceVaristor ceramicsWe theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using a contracted basis set, developed by Huzinaga et al., to represent the atomic centers on the (110) surface for the large (TiO2)15 cluster model. The change of the values for the net atomic charges and band gap after oxygen vacancy formation and the presence of dopants in the lattice are analyzed and discussed. It is shown that the formation of oxygen vacancies decreases the band gap while an opposite effect is found when dopants are located in the reduced surface. The theoretical results are compared with available experimental data. A plausible explanation of the varistor behavior of this system is proposed. © 1997 John Wiley & Sons, Inc.Departamento de Matemática Universidade Estadual Paulista, C.P. 473, 17030 360 Bauru, SPDept. de Ciencies Experimentals Universitat Jaume 1, Apartat 224, 12080 CastellóLIEC Departamento de Química Universidade Federal de S. Carlos, C.P. 676, 13565 905 S. Carlos, SPDepartamento de Matemática Universidade Estadual Paulista, C.P. 473, 17030 360 Bauru, SPUniversidade Estadual Paulista (UNESP)Universitat Jaume 1Universidade Federal de S. CarlosSambrano, J. R. [UNESP]Andrés, J.Beltrán, A.Sensato, F. R.Leite, E. R.Stamato, F. M.L.G.Longo, E.2022-04-28T19:53:20Z2022-04-28T19:53:20Z1997-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article625-631http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:5<625International Journal of Quantum Chemistry, v. 65, n. 5, p. 625-631, 1997.0020-7608http://hdl.handle.net/11449/22383510.1002/(sici)1097-461x(1997)65:5<6252-s2.0-0001491596Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengInternational Journal of Quantum Chemistryinfo:eu-repo/semantics/openAccess2024-04-29T14:59:42Zoai:repositorio.unesp.br:11449/223835Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T18:16:04.508223Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
title |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
spellingShingle |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models Sambrano, J. R. [UNESP] Ab initio Doping Oxygen vacancy Titanium oxide surface Varistor ceramics |
title_short |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
title_full |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
title_fullStr |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
title_full_unstemmed |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
title_sort |
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models |
author |
Sambrano, J. R. [UNESP] |
author_facet |
Sambrano, J. R. [UNESP] Andrés, J. Beltrán, A. Sensato, F. R. Leite, E. R. Stamato, F. M.L.G. Longo, E. |
author_role |
author |
author2 |
Andrés, J. Beltrán, A. Sensato, F. R. Leite, E. R. Stamato, F. M.L.G. Longo, E. |
author2_role |
author author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (UNESP) Universitat Jaume 1 Universidade Federal de S. Carlos |
dc.contributor.author.fl_str_mv |
Sambrano, J. R. [UNESP] Andrés, J. Beltrán, A. Sensato, F. R. Leite, E. R. Stamato, F. M.L.G. Longo, E. |
dc.subject.por.fl_str_mv |
Ab initio Doping Oxygen vacancy Titanium oxide surface Varistor ceramics |
topic |
Ab initio Doping Oxygen vacancy Titanium oxide surface Varistor ceramics |
description |
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using a contracted basis set, developed by Huzinaga et al., to represent the atomic centers on the (110) surface for the large (TiO2)15 cluster model. The change of the values for the net atomic charges and band gap after oxygen vacancy formation and the presence of dopants in the lattice are analyzed and discussed. It is shown that the formation of oxygen vacancies decreases the band gap while an opposite effect is found when dopants are located in the reduced surface. The theoretical results are compared with available experimental data. A plausible explanation of the varistor behavior of this system is proposed. © 1997 John Wiley & Sons, Inc. |
publishDate |
1997 |
dc.date.none.fl_str_mv |
1997-01-01 2022-04-28T19:53:20Z 2022-04-28T19:53:20Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:5<625 International Journal of Quantum Chemistry, v. 65, n. 5, p. 625-631, 1997. 0020-7608 http://hdl.handle.net/11449/223835 10.1002/(sici)1097-461x(1997)65:5<625 2-s2.0-0001491596 |
url |
http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:5<625 http://hdl.handle.net/11449/223835 |
identifier_str_mv |
International Journal of Quantum Chemistry, v. 65, n. 5, p. 625-631, 1997. 0020-7608 10.1002/(sici)1097-461x(1997)65:5<625 2-s2.0-0001491596 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
International Journal of Quantum Chemistry |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
625-631 |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128914327863296 |