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http://acervodigital.unesp.br/handle/11449/114141- Title:
- Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais
- Stuctural and electronic properties of anatase TiO2 thin films: periodic B3LYP-D* calculations in 2D systems
- Universidade Estadual Paulista (UNESP)
- Universidade Federal da Paraíba (UFPB)
- Instituto Federal de Educação, Ciência e Tecnologia do Sertão Pernambucano
- 0100-4042
- Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
- Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
- 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 structural features. The electronic properties were discussed based on the band gap energy, and proved dependent on surface termination. Surface energies ranged from 0.80 to 2.07 J/m², with the stability orders: (101) > (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.
- 2014
- Química Nova. Sociedade Brasileira de Química, v. 37, n. 8, p. 1318-1323, 2014.
- 1318-1323
- Sociedade Brasileira de Química
- TiO2
- surfaces
- B3LYP-D*
- Wulff construction
- http://dx.doi.org/10.5935/0100-4042.20140187
- Acesso aberto
- outro
- http://repositorio.unesp.br/handle/11449/114141
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