An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models

Detalhes bibliográficos
Autor(a) principal: Sambrano, J. R. [UNESP]
Data de Publicação: 1997
Outros Autores: Andrés, J., Beltrán, A., Sensato, F. R., Leite, E. R., Stamato, F. M.L.G., Longo, E.
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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spelling 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:29462024-04-29T14:59:42Repositório 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
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