Publication: Energia de superfície para nanossuperfícies de TiO2 na direção (001)
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Date
Advisor
Coadvisor
Graduate program
Undergraduate course
Journal Title
Journal ISSN
Volume Title
Publisher
Sociedade Brasileira de Química
Type
Article
Access right
Acesso aberto
Abstract
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.
Description
Keywords
DFT, TiO2, rutile
Language
Portuguese
Citation
Química Nova. Sociedade Brasileira de Química, v. 35, n. 5, p. 920-923, 2012.
