Toward an understanding of intermediate- and short-range defects in ZnO single crystals. A combined experimental and theoretical study

A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of both conventional hydrothermal and microwave-hydrothermal synthesis methods. X-ray diffraction, Raman spectra, photoluminescence, scanning electronic and transmission electron microscopies were used to characterize the thermal properties, crystalline and optical features of the obtained nano and microwires ZnO structures. In addition, these properties were further investigated by means of two periodic models, crystalline and disordered ZnO wurtzite structure, and first principles calculations based on density functional theory at the B3LYP level. The theoretical results indicate that the key factor controlling the electronic behavior can be associated with a symmetry breaking process, creating localized electronic levels above the valence band.

Experimental and theoretical studies on the enhanced photoluminescence activity of zinc sulfide with a capping agent

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Preparation and characterization of ordered intermetallic platinum phases for electrocatalytic applications

Ordered intermetallic phases of Pt with several transition metals have been prepared and their electrocatalytic properties studied. In light of these tests it is proposed that these catalysts could be used as electrodes in fuel cells, as they combine an excellent capacity to adsorb organic fuels at the Pt sites with low susceptibility to being poisoned by intermediates and reaction products at the transition-metal sites. An experimental procedure used to obtain the four intermetallic phases Pt-M (M = Mn, Pb, Sb and Sn) is described. The phases thus produced were characterized by X-ray diffraction, scanning electron microscopy with surface analysis by energy-dispersive X-ray spectrometry, scanning tunneling microscopy and X-ray photoelectron spectroscopy. The data thus obtained support the conclusion that the method described here is highly effective for the preparation of Pt-M phases featuring a range of structural and electronic modifications that will allow a useful relation to be established between their physicochemical properties and predicted electrocatalytic activity. (C) 2007 Elsevier Ltd. All rights reserved.

Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

New laws for author's rights: adequate for digital preservation?

Introduction. Besides technical and economic-organisational problems, digital preservation also faces legal issues, especially regarding copyright legislation, since all digital preservation strategies involve copying materials and/or using software which is typically copyrighted. The purpose of this paper is to ascertain the extent to which current copyright laws meet the preservation requirements of library materials..Methodology. A cross-sectional analysis of recently updated national copyright laws as well as the impact of the other two protection methods: contractual and technological.Results. Even after the latest updates current copyright legislation is almost useless for digital preservation activities since the opportunities provided by WIPO Copyright Treaty to adapt and extend copyright exceptions and limitations have been used to the full.Conclusion. We need a legislation reform that will make it possible to carry out all required copying and communication activities and software use, even if circumventing technological protection is needed. But that is not enough for licensed works. The best solution for this kind of work is to include specific clauses in the licences that facilitate preservation activities. Thus, cooperation between both parties, libraries and rights' holders, is essential.

Antagonism of myotoxic and paralyzing activities of bothropstoxin-I by surarnin

Polyanionic substances are known to inhibit the myotoxic effects of some crotalide snake venoms. Bothropstoxin-I (BthTX-I), a basic Lys49 phospholipase (PLA(2)) homologue from Bothrops jararacussu venom, besides inducing muscle damage, also promotes the blockade of both directly and indirectly evoked contractions in mouse neuromuscular preparation. In this work, we evaluated the ability of suramin, a polysulfonated naphtylurea derivative, to antagonize the myotoxic and the paralyzing activities of BthTX-I on mice neuromuscular junction in vitro. Myotoxicity was assessed by light and electronic microscopic analysis of extensor digitorum longus (EDL) muscles; paralyzing activity was evaluated through the recording of both directly and indirectly evoked contractions of phrenic-diaphragm (PD) preparations. BthTX-I (1 muM) alone, or pre-incubated with suramin (10 muM) at 37degreesC for 15 min was added to the preparations for 120 min. BthTX-I induced histological alterations typical of myonecrosis in 14.6 +/- 1.0% of EDL muscle fibers. In addition, BthTX-I blocked 50% of both directly and indirectly evoked contractions in PD preparations in 72.1 +/- 9.1 and 21.1 +/- 2.0 min, respectively. Pre-incubation with suramin abolished both the muscle-damaging and muscle-paralyzing activities of BthTX-I. Since suramin is a polyanionic substance, we suggested that its effects result from the formation of inactive acid-base complexes with BthTX-I. (C) 2003 Elsevier Ltd. All rights reserved.

Chemical and structural characterization of V2O5/TiO2 catalysts

A series of V2O5/TiO2 samples was synthesized by sol-gel and impregnation methods with different contents of vanadia. These samples were characterized by x-ray diffraction (XRD), Raman spectroscopy, x-ray photoelectron spectroscopy (XPS), and electronic paramagnetic resonance (EPR). XRD detected rutile as the predominant phase for pure TiO2 prepared by the sol-gel method. The structure changed to anatase when the vanadia loading was increased. Also, anatase was the predominant phase for samples obtained by the impregnation method. Raman measurements identified two species of surface vanadium: monomeric vanadyl (V4+) and polymeric vanadates (V5+). XPS results indicated that Ti ions were in octahedral position surrounded by oxygen ions. The V/Ti atomic ratios showed that V ions were highly dispersed on the vanadia/titania surface obtained by the sol-gel method. EPR analysis detected three V4+ ion types: two of them were located in axially symmetric sites substituting for Ti4+ ions in the rutile structure, and the third one was characterized by magnetically interacting V4+ ions in the form of pairs or clusters. A partial oxidation of V4+ to V5+ was evident from EPR analysis for materials with higher concentrations of vanadium. (C) 2001 American Vacuum Society.

Morphology, ultramorphology and histology of ovaries of workers and mated queens of Pachycondyla striata ants (Hymenoptera : Ponerinae)

The aim of the present work is to perform morphological and histological studies of the ovaries of workers and mated queens of Pachycondyla striata ants, which belong to the subfamily Ponerinae. The ovaries, after being removed, were schematized. Next, historesin and electronic scanning microscopy techniques were applied, making it possible to note that the left ovary owns a greater number of ovarioles when compared to the right one (workers - 7 to the right and 8 to the left; queens - 6 to the right and 7 to the left) and that the ovarioles of workers present a rather wrinkled aspect due to the fact that they are not developed. The same situation does not occur in mated queens once they always present oocytes in distinct development phases in their ovarioles. Histologically it was observed that the ovarioles are of the meroistic polytrophic kind. Inside the ovarioles of workers, germinative cells were observed in their distal portion, but their lumen were empty. on the other hand, ovarioles of mated queens presented the germinative cells as well as oocytes in different degrees of development, although more than one developing oocyte was never observed in the interior of each ovariole. It was possible to note the presence of follicular epithelium, chorion and vitellin membrane in oocytes of mated queens, which change morphologically according the oocyte development stage.

Electroluminescence and electric current response spectroscopy applied to the characterization of polymer light-emitting electrochemical cells

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Structural XANES characterization of Ca0.99Sm0.01TiO3 perovskite and correlation with photoluminescence emission

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Effects of Alloyed and Oxide Phases on Methanol Oxidation of Pt-Ru/C Nanocatalysts of the Same Particle Size

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Dualidades nas propostas editoriais de música antiga brasileira

A partir da primeira publicação de caráter musicológico de música brasileira do século XVIII, realizada em 1951 por Francisco Curt Lange (Archivo de Música Religiosa de la Capitania Geral das Minas Gerais), surgiram iniciativas brasileiras que manifestaram as mais variadas propostas editoriais. O estudo das edições produzidas no país nas últimas cinco décadas revela várias dualidades, dentre as quais as dez mais importantes serão abordadas neste artigo: 1) publicação ou circulação informal; 2) Gesamtausgaben ou Denkmähler; 3) edição acadêmica ou edição prática; 4) fontes de um único acervo ou de vários; 5) obra isolada ou coletânea; 6) trabalho individual ou trabalho de equipe; 7) obras inéditas ou já divulgadas; 8) financiamento privado ou de instituições governamentais; 9) apenas partitura ou partituras e partes; 10) divulgação em papel ou em meios eletrônicos. Além da identificação dessas dualidades, o objetivo deste artigo é tentar compreender o seu significado e relacioná-las às atuais perspectivas editoriais da música antiga no país.

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.

Photoluminescence in disordered sm-doped PbTiO3: Experimental and theoretical approach

Sm-doped PbTiO3 powder was synthesized by the polymeric precursor method, and was heat treated at different temperatures. The x-ray diffraction, photoluminescence, and UV-visible were used as a probe for the structural order degree short-, intermediate-, and long-range orders. Sm-3+ ions were used as markers of these order-disorder transformations in the PbTiO3 system. From the Rietveld refinement of the Sm-doped PbTiO3 x-ray diffraction data, structural models were obtained and analyzed by periodic ab initio quantum mechanical calculations using the CRYSTAL 98 package within the framework of density functional theory at the B3LYP level. This program can yield important information regarding the structural and electronic properties of crystalline and disordered structures. The experimental and theoretical results indicate the presence of the localized states in the band gap, due to the symmetry break, which is responsible for visible photoluminescence at room temperature in the disordered structure. (c) 2006 American Institute of Physics.

Thermo-optical characterization of tellurite glasses by thermal lens, thermal relaxation calorimetry and interferometric methods

In this work the thermal lens, thermal relaxation calorimetry and interferometric methods are applied to investigate the thermo-optical properties of tellurite glasses (in mol%: 80TeO(2)-20 Li2O(TeLi), 80TeO(2)-15Li(2)O-5TiO(2) (TeLiTi-5) and 80TeO(2)-10Li(2)O-10TiO(2) (TeLiTi-10)). Thermal diffusivity, thermal conductivity, specific heat and the temperature coefficients of refractive index, optical path length, thermal expansion and electronic polarizability were determined. The use of three independent methods was useful for a complete characterization of the studied tellurite glasses. In addition, our results showed that the thermal expansion coefficient and the temperature coefficient of the optical path length (dS/dT) were significantly modified with the introduction of titanium, which may be relevant for the application of these glasses in the photonic area. (c) 2006 Elsevier B.V. All rights reserved.