Descripción: A comprehensive study of nonstoichiometry titanium oxide thin films (TiO x , 0.3≤x≤2) prepared by ion beam deposition technique is reported. The physical properties of the material are studied by ultraviolet and x-ray photoelectron, Raman, and Fourier transform infrared spectroscopies, and atomic force microscopy. An abrupt transition from metallic characteristics to a wide gap semiconductor is observed in a very narrow range of oxygen variation. Concomitantly with this change the crystal structure and morphology suffer remarkable physical properties modifications. This transformation is ascribed to surface-volume energy minimization due to the influence of oxygen determining the size of the TiO 2 particles during coalescence. © 2010 American Institute of Physics.

Descripción: A stationary, one-dimensional fluid model is presented to describe the interelectrode region of a nonfiltered vacuum arc operated with a background gas. The model includes the electron energy equation and the main elastic and inelastic atomic processes among metallic ions, electrons, and gas particles. To validate the model predictions an experimental study of the plasma-neutral gas structure, using a titanium (Ti) cathode and argon (Ar) as the background gas, is presented. The measured electron temperature and the experimental dependence on the pressure of neutral Ti and Ar spectroscopic emission lines are well reproduced, using a simple atomic model to interpret the plasma radiation emission. © 2006 American Institute of Physics.

Descripción: Rock maenetism techniques were applied to the study of the palaeosols and loess in the Chaco-Pampean plain region, Buenos Aires, Argentina; in addition, several types of non magnetic analysis were carried out: chemical analysis of ferrous and ferric, titanium and magnesium ions and x-Ray difraction. The magnetic susceptibilities of the Argentine palaeosol and loess exhibit different trends to those observed in the well known Chinese examples with which they are compared. In the Chacopampean succession the susceptibility of the loess is higher than that of the palaeosol. This can be explained by differences in the parental material imparting different magnetic properties. © 1998 Asociaciön Geolögica Argentina.

Descripción: The chemical synthesis of nitrogen-doped titanium dioxide (N-TiO 2) is explored in an attempt to understand the mechanisms of doping. Urea is used as precursor in a sol gel synthesis of N-TiO 2. Chemical and structural changes during thermal treatment of the precursors were followed by several techniques. The effect of doping on band gap, morphology, and microstructure was also determined. The byproducts produced during firing correspond to those obtained during urea thermal decomposition. Polynitrogenated colored compounds produced at temperatures below 400°C may act as sensitizer. Incorporation of N in the TiO 2 structure is possible at higher temperatures. Degradation experiments of salicylic acid under UVA and visible light (γ≥400 nm) in the presence of TiO 2 or N-TiO 2 indicate that doping decreases the activity under UVA light, while stable byproducts are produced under visible light. © 2011 Matias Factorovich et al.

Descripción: Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a density functional theory framework using plane-wave basis sets and periodic boundary conditions. Our work stems from a recent model designed for Car-Parrinello simulations of quantum solutes in a dielectric medium [D. A. Scherlis, J. Chem. Phys. 124, 074103 (2006)], for which the permittivity of the solvent is defined as a function of the electronic density of the solute. This strategy turns out to be inadequate for systems extended in two dimensions: the dependence of the dielectric function on the electronic density introduces a new term in the Kohn-Sham potential, which becomes unphysically large at the interfacial region, seriously affecting the convergence of the self-consistent calculations. If the dielectric medium is properly redefined as a function of the atomic coordinates, a good convergence is obtained and the constant of motion is conserved during the molecular dynamics simulations. The Poisson problem is solved using a multigrid method, and in this way Car-Parrinello molecular dynamics simulations of solid-liquid interfaces can be performed at a very moderate computational cost. This scheme is employed to investigate the acid-base equilibrium at the TiO2 -water interface. The aqueous behavior of titania surfaces has stimulated a large amount of experimental research, but many open questions remain concerning the molecular mechanisms determining the chemistry of the interface. Here we make an attempt to answer some of them, putting to the test our continuum model. © 2009 American Institute of Physics.

Descripción: The effect of pore size to H2O2 detection by macroporous and mesoporous Prussian blue type electrocatalysts is reported in the present paper. The macroporous electrocatalysts were prepared employing spherical colloidal particles of different sizes (300, 460, 600 and 800 nm) as sacrificial templates to synthesize a copper hexacyanoferrate/polypyrrole (CuHCNFe/Ppy) hybrid material. Surprisingly, macroporous and non-porous CuHCNFe/Ppy displayed very similar results, which led to a discussion that application of macroporous platforms in sensors must consider the material wettability and the influence of electrochemical kinetics on analyte detection. In order to evaluate the effect of smaller pores, the performance of the macroporous H2O2 sensors was also compared to electrocatalysts synthesised through the immobilization of Prussian blue and CuHCNFe layers inside the cavities of mesoporous TiO2 films with diameters of 13, 20 and 40 nm. In this scale, the results were superior than those achieved with the non-porous sensors, demonstrating the possibility of controlling the performance of H2O2 sensors according to the pore diameter and the amount of immobilized material. Among the tested porous materials, the H2O2 sensor with better performance was achieved using the 20-nm diameter TiO2 platform functionalized with Prussian blue, which presented a sensitivity of (930 ± 50) μA cm-2 mmol-1 L, detection limit of (0.49 ± 0.08) μmol L-1, response time of (6 ± 2) seconds and linear range up to (1.3 ± 0.1) mmol L-1. This performance was extremely satisfactory considering sensors operating by chronoamperometry. © 2013 Elsevier Ltd. All rights reserved.

Descripción: The effect of O2+, H2+ O 2+, and N2+ O2 + ion-beam irradiation of carbon nanotubes (CNTs) films on the chemical and electronic properties of the material is reported. The CNTs were grown by the chemical vapor deposition technique (CVD) on silicon TiN coated substrates previously decorated with Ni particles. The Ni decoration and TiN coating were successively deposited by ion-beam assisted deposition (IBAD) and afterwards the nanotubes were grown. The whole deposition procedure was performed in situ as well as the study of the effect of ion-beam irradiation on the CNTs by x-ray photoelectron spectroscopy (XPS). Raman scattering, field-effect emission gun scanning electron microscopy (FEG-SEM), and field emission (FE) measurements were performed ex situ. The experimental data show that: (a) the presence of either H2+ or N2 + ions in the irradiation beam determines the oxygen concentration remaining in the samples as well as the studied structural characteristics; (b) due to the experimental conditions used in the study, no morphological changes have been observed after irradiation of the CNTs; (c) the FE experiments indicate that the electron emission from the CNTs follows the Fowler-Nordheim model, and it is dependent on the oxygen concentration remaining in the samples; and (d) in association with FE results, the XPS data suggest that the formation of terminal quinone groups decreases the CNTs work function of the material. © 2011 American Institute of Physics.