Stuctural and electronic properties of anatase TiO2 thin films: periodic B3LYP-D* calculations in 2D systems.

Realizado com o intuito de estabelecer o status de zinco, especialmente os intervalos de referência, por meio de indicadores bioquímicos, dietéticos e funcionais, em uma população

Molecular modeling calculations using high level ( ab initio and DFT methods) and large basis sets have provided determinations of the precise electronic properties.. of atomic

Kaolinite, gibbsite, goethite and anatase are the main minerals in the bauxitic clay (Figs. 3A and 3B); goethite, hematite, gibbsite and anatase are the main minerals in the

Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Republic of Belarus 92 National Scientific and Educational Centre for Particle and High Energy

Rutile tends to suppress the growth of anatase for lower temperature calcined films and anatase phase is stabilized for higher temperature calcined films.. The

This is known to lead to deformation of the sample, and possibly flattening, which may justify the absence of an envelope portion Figure 3.19 – Low resolution envelope

Para os cálculos da superfície, foram utilizados o número de pontos k e a energia de corte, para os quais a energia total apresentava convergência, com valores para

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