Energia de superfície para nanossuperfícies de TiO2 na direção (001)
In this work was made an investigation about bulk and surface models (at maximum 20 layers) of the TiO2 material in the (001) direction. TiO2 commercial sample was feature using XDR technique to determine phase and crystallites average size. Bulk and (001) surface models were simulated for TiO2 mate...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2012-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500011&lng=en&tlng=en |
| _version_ | 1818246118818971648 |
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| author | Sergio de Lazaro Renato Ferras Penteado Sergio Mazureck Tebcherani Danielle Berger José Arana Varela Evaldo Toniolo Kubaski |
| author_facet | Sergio de Lazaro Renato Ferras Penteado Sergio Mazureck Tebcherani Danielle Berger José Arana Varela Evaldo Toniolo Kubaski |
| author_sort | Sergio de Lazaro |
| collection | DOAJ |
| description | In this work was made an investigation about bulk and surface models (at maximum 20 layers) of the TiO2 material in the (001) direction. TiO2 commercial sample was feature using XDR technique to determine phase and crystallites average size. Bulk and (001) surface models were simulated for TiO2 material using DFT/B3LYP and its results were used for calculating energy surface, electronic levels, superficial atomic displacement and charge maps. Atoms of the first and second layers of the slab model showed electronic densities very well organized in the form of chains or wires. |
| first_indexed | 2024-12-12T14:43:44Z |
| format | Article |
| id | doaj.art-e2335d9974cf40a096511ef2ff9ef114 |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-12-12T14:43:44Z |
| publishDate | 2012-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-e2335d9974cf40a096511ef2ff9ef1142022-12-22T00:21:09ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642012-01-0135592092310.1590/S0100-40422012000500011S0100-40422012000500011Energia de superfície para nanossuperfícies de TiO2 na direção (001)Sergio de Lazaro0Renato Ferras Penteado1Sergio Mazureck Tebcherani2Danielle Berger3José Arana Varela4Evaldo Toniolo Kubaski5Universidade Estadual de Ponta GrossaUniversidade Estadual de Ponta GrossaUniversidade Estadual de Ponta GrossaUniversidade Estadual PaulistaUniversidade Estadual PaulistaItajara Minérios LtdaIn this work was made an investigation about bulk and surface models (at maximum 20 layers) of the TiO2 material in the (001) direction. TiO2 commercial sample was feature using XDR technique to determine phase and crystallites average size. Bulk and (001) surface models were simulated for TiO2 material using DFT/B3LYP and its results were used for calculating energy surface, electronic levels, superficial atomic displacement and charge maps. Atoms of the first and second layers of the slab model showed electronic densities very well organized in the form of chains or wires.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500011&lng=en&tlng=enDFTTiO2rutile |
| spellingShingle | Sergio de Lazaro Renato Ferras Penteado Sergio Mazureck Tebcherani Danielle Berger José Arana Varela Evaldo Toniolo Kubaski Energia de superfície para nanossuperfícies de TiO2 na direção (001) Química Nova DFT TiO2 rutile |
| title | Energia de superfície para nanossuperfícies de TiO2 na direção (001) |
| title_full | Energia de superfície para nanossuperfícies de TiO2 na direção (001) |
| title_fullStr | Energia de superfície para nanossuperfícies de TiO2 na direção (001) |
| title_full_unstemmed | Energia de superfície para nanossuperfícies de TiO2 na direção (001) |
| title_short | Energia de superfície para nanossuperfícies de TiO2 na direção (001) |
| title_sort | energia de superficie para nanossuperficies de tio2 na direcao 001 |
| topic | DFT TiO2 rutile |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500011&lng=en&tlng=en |
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