Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais
Structural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated using periodic 2D calculations at density functional theory (DFT) level with B3LYP hybrid functional. The Grimme dispersion correction (DFT/B3LYP-D*) was included to better reproduce struc...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2014-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000800010&lng=en&tlng=en |