Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water

Ab initio calculations of large cluster models have been performed in order to study water adsorption at the five-fold coordinated adsorption site on pure Mg(001) and MgO(001) surfaces doped with Fe, Ca, and Al. The geometric parameters of the adsorbed water molecule have been optimized preparatory to analysis of binding energies, charge transfer, preferential sites of interaction, and bonding distances. We have used Mulliken population analysis methods in order to analyze charge distributions and the direction of charge transfer. We have also investigated energy gaps, HOMO energies, and SCF orbital energies as well as the acid-base properties of our cluster model. Numerical results are compared, where possible, with experiment and interpreted in the framework of various analytical models. (C) 2001 John Wiley & Sons, Inc.

Phase separation and gap bowing in zinc-blende InGaN, InAlN, BGaN, and BAlN alloy layers

We present first-principles calculations of the thermodynamic and electronic properties of the zinc-blende ternary InxGa1-xN. InxAl1-xN, BxGa1-xN, and BxAl1-xN alloys. They are based on a generalized quasi-chemical approximation and a pseudopotential-plane-wave method. T-x phase diagrams for the alloys are obtained, We show that due to the large difference in interatomic distances between the binary compounds a significant phase miscibility gap for the alloys is found. In particular for the InxGa1-xN alloy, we show also experimental results obtained from X-ray and resonant Raman scattering measurements, which indicate the presence of an In-rich phase with x approximate to 0.8. For the boron-containing alloy layers we found a very high value for the critical temperature for miscibility. similar to9000 K. providing an explanation for the difficulties encountered to grow these materials with higher boron content. The influence of a biaxial strain on phase diagrams, energy gaps and gap bowing of these alloys is also discussed. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Studies of adsorptive interaction between Aspergillus niger and the reactive azo dye Procion Blue MX-G

Aspergillus niger on paramorphogenic form showed to be efficient adsorbent to reactive azo dye Procion Blue MX-G, where it has obtained rates of colour removal above 99% in acid pH, at 120 minutes of equilibrium time. Temperature did not exert expressive influence in the process, and the applicability of Freundlich's, isotherm suggest the occurrence of various molecules layers of adsorbed dye on the substratum surface.

Sol-gel prepared Pt-modified oxide layers: Synthesis, characterization, and electrocatalytic activity

Thin films of pure RuO2 and IrO2 and mixed Ru0.5Ir0.5O2 oxide modified with Pt particles were prepared by a sol-gel method in the form of thin films of similar to 2 mu m thickness on Ti substrates. Surface morphology of these Pt- modified oxides was examined by scanning electron microscopy and was found to exhibit a significant influence of the chemical composition of the oxide matrix. Element mapping showed homogeneous distribution of the metals. X- ray diffraction and X- ray photoelectron spectroscopy analyses showed that these films consist of metallic Pt particles dispersed in an oxide matrix. Cyclic voltammetry in acid solutions showed that the sol- gel prepared layers have relatively high Pt surface areas. The electrocatalytic activity of these materials toward the anodic oxidation of formaldehyde and methanol was compared in terms of onset potential and current density and was found to follow the sequence: Pt- Ru0.5Ir0.5O2/ Ti > Pt- RuO2/ Ti > Pt- IrO2/ Ti.

Micro-Raman analysis of cubic GaN layers grown by MBE on (001) GaAs substrate

Cubic GaN layers are grown by molecular beam epitaxy on (001) GaAs substrates. Optical micrographs of the GaN epilayers intentionally grown at Ga excess reveal the existence of surface irregularities such as bright rectangular structures, dark dots surrounded by rectangles and dark dots without rectangles. Micro-Raman spectroscopy is used to study the structural properties of these inclusions and of the epilayers in greater detail. We conclude that the observed irregularities are the result of a melting process due to the existence of a liquid Ga phase on the growing surface.

Influence of the oxygen adsorbed on tin varistors doped with Co, Mn and Cr oxides

The non-ohmic properties of the 98.90% SnO2+(1-x)%CoO+0.05% Cr2O3+0.05% Nb2O5+x% MnO2 varistor system (all of them in mol %), as well as the influence of the oxidizing and reducing atmosphere on this system were studied in this work. Experimental evidence indicates that the electrical properties of the varistor depend on the defects that occur at the grain boundary and on the adsorbed oxygen species such as O''(2), O'(2), O in this region. Thermal treatments at 900 degreesC in oxygen and nitrogen atmospheres indicated such a dependence with the values of the non-linearity coefficient (alpha) increasing under oxygen atmosphere, being reduced in nitrogen atmosphere and restored after a new treatment in oxygen atmosphere, presenting a reversibility in the process. EDS analysis accomplished by SEM showed the distribution of the oxides in the varistor matrix. (C) 2002 Kluwer Academic Publishers.

Surface protection of fluoroindate glasses by sol-gel dip-coated SnO2 thin layers

SnO2 coatings were deposited by a sol-gel dip-coating process to shield fluoroindate glasses (40In-F-3:16BaF(2):20SrF(2):20ZnF(2):2NaF:2GaF(3)) against corrosion in aqueous environments. The effect of the number of coating applications and of the withdrawal speed on the thickness, density and roughness of tin oxide films was investigated by X-ray reflectivity. Film thickness increases both with the number of coating applications and the withdrawal speed. The aqueous leaching of uncoated and SnO2-coated fluoroindate glasses was studied by scanning electron microscopy (SEM) and infrared spectroscopy (FTIR), showing that the glass surface was protected against hydrolytic attack. (C) 1999 Elsevier B.V. B.V. All rights reserved.

Photo-induced transformations in chalcogenide composite layers

Investigations of photo-induced structural transformations (PST) and related changes of optical parameters in the light-sensitive amorphous chalcogenides were extended to composite layers, which consist of a wide band-gap material and an active material, Se60Te40 with a smaller band gap. Photo-stimulated interdiffusion and/or crystallization in layered Se0.6Tc0.4/As0.6Se0.94 and Se0.6Te0.4/SiOx were investigated with respect to their dependence on the compositional modulation of the multilayer at scale-dimensions (similar to3-10nm). It was established that PST due to the interdiffusion and crystallization can be efficiently operated by the composition of the adjacent layers of the multilayer which results in the change of the transformation rate and of the optical relief type (positive or negative). The comparison with a single Se0.6Te0.4 layer and with the known data for amorphous-Se/As2S3 multilayers supports the advantages of composite layers for amplitude-phase optical recording. (C) 2004 Published by Elsevier B.V.

ESR STUDY OF CUCL2 ADSORBED ON A CHEMICALLY-MODIFIED SILICA-GEL SURFACE WITH BENZIMIDAZOLE MOLECULE

The ESR spectrum of CuCl2 adsorbed onto a silica gel surface chemically modified with the benzimidazole molecule showed that the surface complex has an octahedral symmetry with tetragonal distortion. The measured ESR parameters were g(parallel to) = 2.287, g(perpendicular to) = 2.062, A(parallel to) = 153 G and superhyperfine splitting A(N) = 15 G. The fit of the theoretical expressions to the experimental data was very reasonable. The effective spin orbit coupling constant for Cu2+ was reduced from its normal free ion value of lambda = -828 cm(-1) by as much as 30%. This reduction of lambda is normal in the solid state and in frozen solution complexes.

Thermal decomposition of microcrystalline cellulose and its pure and containing adsorbed cadmium cations derivatives.

We have studied the thermal decomposition of the microcrystalline cellulose and some of its derivative such as pure carboxymethylcellulose (CMCH), phosphate cellulose (FOSCEL) and oxycellulose (OXICEL) and also these same derivatives containing adsorbed cadmium cations. We have used the TG,DTG tecniques in order to determine the quantity of retained cadmium II cations on the surface of these adsorbents.

Nanostructured organic layers via polymer demixing for interface-enhanced photovoltaic cells

Significant progress is being made in the photovoltaic energy conversion using organic semiconducting materials. One of the focuses of attention is the morphology of the donor-acceptor heterojunction at the nanometer scale, to ensure efficient charge generation and loss-free charge transport at the same time. Here, we present a method for the controlled, sequential design of a bilayer polymer cell architecture that consists of a large interface area with connecting paths to the respective electrodes for both materials. We used the surface-directed demixing of a donor conjugated/guest polymer blend during spin coating to produce a nanostructured interface, which was, after removal of the guest with a selective solvent, covered with an acceptor layer. With use of a donor poly(p-phenylenevinylene) derivative and the acceptor C-60 fullerene, this resulted in much-improved device performance, with external power efficiencies more than 3 times higher than those reported for that particular material combination so far.

Raman phonon modes of zinc blende InxGa1-xN alloy epitaxial layers

Transverse-optical (TO) and longitudinal-optical (LO) phonons of zinc blende InxGa1-xN (0 less than or equal to x less than or equal to 0.31) layers are observed through first-order micro-Raman scattering experiments. The samples are grown by molecular-beam epitaxy on GaAs (001) substrates, and x-ray diffraction measurements are performed to determine the epilayer alloy composition. Both the TO and LO phonons exhibit a one-mode-type behavior, and their frequencies display a linear dependence on the composition. The Raman data reported here are used to predict the A(1) (TO) and E-1 (TO) phonon frequencies of the hexagonal InxGa1-xN alloy. (C) 1999 American Institute of Physics. [S0003-6951(99)01234-6].

Phase separation suppression in InGaN epitaxial layers due to biaxial strain

Phase separation suppression due to external biaxial strain is observed in InxGa1-xN alloy layers by Raman scattering spectroscopy. The effect is taking place in thin epitaxial layers pseudomorphically grown by molecular-beam epitaxy on unstrained GaN(001) buffers. Ab initio calculations carried out for the alloy free energy predict and Raman measurements confirm that biaxial strain suppress the formation of phase-separated In-rich quantum dots in the InxGa1-xN layers. Since quantum dots are effective radiative recombination centers in InGaN, we conclude that strain quenches an important channel of light emission in optoelectronic devices based on pseudobinary group-III nitride semiconductors. (C) 2002 American Institute of Physics.

Performance of Layers Submitted to Different Forced Molting Methods and Different Temperatures

This study was carried out to evaluate the performance and egg quality of laying hens, in their second laying cycle submitted to different forced-molting methods and three environmental temperatures. Six hundred layers were distributed in a completely randomized experimental design with 15 treatments with five replicates of eight birds each, according to 5x3 factorial arrangement (molting methods vs. temperatures). The following forced-molting methods were applied: 90%, 70%, 50% dietary alfalfa inclusion, addition of 2,800 ppm zinc, and feed fasting. Temperatures were: 20 degrees C, 27 degrees C and 35 degrees C. At the end of each period of the second laying cycle, bird performance and egg quality were evaluated. Data were submitted to analysis of variance and means were compared by orthogonal and polynomial contrasts. The highest alfalfa inclusion level (90% alfalfa and 10% basal diet) proved to be efficient as compared to the other methods, independently of temperature.

Studies of absorptive interaction between Aspergillus niger and the reactive azo dye Procion Blue MX-G

Aspergillus niger on paramorphogenic form showed to be efficient adsorbent to reactive azo dye Procion Blue MX-G, where it has obtained rates of colour removal above 99% in acid pH, at 120 minutes of equilibrium time. Temperature did not exert expressive influence in the process, and the applicability of Freundlich's, isotherm suggest the occurrence of various molecules layers of adsorbed dye on the substratum surface.