Ary R. Ferreira

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Density functional theory calculations were performed to examine the formation of oxygen atom vacancies on three model surfaces namely, clean anatase TiO2(001) and, Au3 and Au10 clusters supported on anatase TiO2(001). On the Au/TiO2 systems, three different types of lattice oxygen atoms can be identified: the Ti-O-Au bridge, the Ti-O-Ti bridge in the(More)
Solid-state nuclear magnetic resonance (ssNMR) experimental 27Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics(More)
The reaction of HF molecules with brucite, Mg(OH)(2), leading to the formation of Mg(OH)(2-x)F(x), was theoretically studied by ab initio density functional theory (DFT) with periodic boundary conditions. We proposed as mechanism for this reaction four elementary steps: adsorption of the HF molecule, OH(-) liberation from brucite as a water molecule,(More)
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