Intense violet-blue photoluminescence in BaZrO3 powders: A theoretical and experimental investigation of structural order-disorder

Intense violet-blue photoluminescence (PL) emission at room temperature was verified in BaZrO3 (BZO) powders with structural order-disorder. Ab-initio calculations, ultraviolet-visible absorption spectroscopy and PL were performed. Theoretical results showed that the local disorder in the network-formed Zr clusters present an important role in the formation of hole-electron pair. The experimental data and theoretical results are in agreement, indicating that the PL emission in BZO powders can be related to the structural order-disorder degree in the lattice. (C) 2008 Elsevier B.V. All rights reserved.

Theoretical and experimental study of disordered Ba0.45Sr0.55TiO3 photoluminescence at room temperature

Disordered and crystalline Ba0.45Sr0.55TiO3 (BST) powder processed at low temperature was synthesized by the polymeric precursor method. The single-phase perovskite structure of the ceramics was identified by the Raman and X-ray diffraction techniques. Photoluminescence at room temperature was observed only in a disordered BST sample. Increasing the calcination time intensified the photoluminescence (PL), which reached its maximum value in the sample heat treated at 300 degrees C for 30 h. This emission may be correlated with the structural disorder. Periodic ab initio quantum-mechanical calculations using the CRYSTAL98 program can yield important information regarding the electronic and structural properties of crystalline and disordered solids. The experimental and theoretical results indicate the presence of intermediary energy levels in the band gap. This is ascribed to the break in symmetry, which is responsible for visible photoluminescence in the material's disordered state at room temperature. (c) 2005 Elsevier B.V. All rights reserved.

Photocatalytic degradation of methylene blue by TiO2-Cu thin films: Theoretical and experimental study

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

Theoretical and experimental study of the infrared spectrum of isonicotinamide

The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets to the atoms of these molecule are built and then contracted (5s and 6s5p). For evaluation of the quality of contracted basis sets in molecular calculations, we have accomplished calculations of the total and the orbital (HOMO and HOMO-1) energies in the HF-Roothaan method for the molecule studied. The results obtained with the contracted basis sets [5s/6s5p] are compared to values obtained with our (21s/22s14p) basis sets and with those obtained with the D95, 6-31G, and 6-311G basis sets from literature. It was added one d polarization function in the [6s5p] contracted basis set for C ((3)P) atom, which was used in combination with the basis sets for H ((2)S), N ((4)S). and O((3)P) atoms to calculate the infrared spectrum of isonicotinamide. The calculations were performed at B3LYP level and were compared to corresponding experimental values also obtained in our laboratory. The theoretical results in comparison with the corresponding experimental values indicate a very good interpretation of the IR-spectrum and that the strategy of an appropriate representation of the molecular environment through the basis sets is an effective alternative to investigate vibrational theoretical properties of the nicotinamide molecule. (c) 2006 Published by Elsevier B.V.

Theoretical and experimental study of the relation between photoluminescence and structural disorder in barium and strontium titanate thin films

Thin films of barium and strontium titanate (BST), synthesized by the polymeric precursor solution and spin coated on [Pt (140nm)/Ti (10 nM)/SiO2(1000 nm)/Si] substrates were found to be photoluminescent at room temperature when heat treated below 973 K, i.e. before their crystallization. First principles quantum mechanical techniques, based on density functional theory (DFT) were employed to study the electronic structure of two periodic models: one is standing for the crystalline BST thin film and the other one for the structurally disordered thin film. The aim is to compare the photoluminescence (PL) spectra of the crystalline and disordered thin films with their UV-vis spectra and with their computed electronic structures. The calculations show that new localized states are created inside the band gap of the crystalline model, as predicted by the UV-vis spectra. The study of the charge repartition in the structure before and after deformation of the periodic model shows that a charge gradient appears among the titanate clusters. This charge gradient, together with the new localized levels, gives favorable conditions for the trapping of holes and electrons in the structure, and thus to a radiative recombination process. Our models are not only consistent with the experimental data, they also allow to explain the relations between structural disorder and photoluminescence at room temperature. (c) 2005 Elsevier Ltd. All rights reserved.

Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb1-xCaxTiO3 (x=0.0, 0.25, 0.50, and 0.75). Based on our findings, we propose that the pseudocubic structure of these perovskites presents a long-range tendency for cubic symmetry, while the short-range displacements bring the solid solution to a tetragonal symmetry. The results are discussed in terms of x-ray diffraction, structural optimized parameters, Raman spectroscopy, band structure, density of states, Mulliken charge, and overlap population.

DIABETES AND EXPERIMENTAL PREGNANCY IN RATS - COURSE OF MATERNAL BLOOD-GLUCOSE LEVELS AND ITS REPERCUSSIONS ON THE BLOOD-GLUCOSE LEVELS AND PANCREAS OF NEWBORN PUPS

The objective of the present investigation was to determine the course of maternal blood glucose levels in pregnant rats and its repercussions on the glucose levels and pancreas of their newborn pups. Diabetes was induced by alloxan (42 mg/kg body weight) and streptozotocin (40 mg/kg). Sixty-two pregnant Wistar rats weighing 180 to 250 g were divided into a control group and two groups with moderate (120 to 200 mg/dl glucose) and severe diabetes (greater than 200 mg/dl glucose), respectively. Blood glucose levels were measured in the dams on the 1st, 14th, and 21st days of pregnancy and in the pups at birth. The results were pooled for each litter. The fetal pancreases were removed after cesarian section performed on the 21st day of pregnancy, pooled for each litter and processed for histopathologic examination by light microscopy. Maternal blood glucose levels were significantly increased compared with the first day of pregnancy in both normal and diabetic rats starting on the 14th day of pregnancy. Fetal blood glucose levels correlated with maternal levels. The histopathologic changes characterized by vacuolization and basophilia of the cytoplasm of endocrine pancreas of newborn pups from darns with moderate or severe diabetes suggested pancreatic hyperactivity.

A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand

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

Photocatalytic decomposition of methylene blue via Fenton mechanisms by silicon wafer doped with Au and Cu: a theoretical and experimental study

In this work, we studied the photocatalytic and the structural aspects of silicon wafers doped with Au and Cu submitted to thermal treatment. The materials were obtained by deposition of metals on Si using the sputtering method followed by fast heating method. The photocatalyst materials were characterized by synchrotron-grazing incidence X-ray fluorescence, ultraviolet-visible spectroscopy, X-ray diffraction, and assays of H(2)O(2) degradation. The doping process decreases the optical band gap of materials and the doping with Au causes structural changes. The best photocatalytic activity was found for thermally treated material doped with Au. Theoretical calculations at density functional theory level are in agreement with the experimental data.

Reply to Comment on 'Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach'

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

Adherence and experimental infection of bacteria associated with periodontal infections of young cattle in Brazil (Cara inchada)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A theoretical and experimental analysis of cold-formed steel shapes subjected to bending - Channel and simple lipped channel

Cold-formed steel shapes have been widely employed in steel construction, where they frequently offer a lower cost solution than do traditional laminated shapes. A classic application of cold-formed steel shapes is purlins in the roof panel of industrial buildings, connected to the roof panel by means of screws. The combined effect of these two elements has been the subject of investigations in some countries. Design criteria were included in the AISI Code in 1991 and 1996. This paper presents and discusses the results obtained from bending tests carried out on shapes commonly used in Brazil, i.e., the channel and the simple lipped channel, Tests were carried out on double shapes with 4.5 and 6.0 meter spans, which were subjected to concentrated loads and braced against each other on the supports and at intermediary points in three different load situations. The panel shape was also analyzed experimentally, simulating the action of wind by means of a vacuum box designed specifically for this purpose. The test results were then compared to those obtained through the theoretical analysis, enabling us to extract important information upon which to base proposed design criteria for the new Brazilian code.

Prostatic stromal microenvironment and experimental diabetes

The diabetes causes alterations in various organ systems, including the male accessory sex glands. The prostate is very important in the reproductive process and it is a frequent target of malignant changes. The aim of this work was to demonstrate the histochemical and ultrastructural alterations in the prostate of diabetic animals. Two groups of animals were utilized: control and non-obese diabetic mice (NOD). Twelve days after the characterization of diabetic status the ventral prostate was collected, fixed in Karnovsky and paraformaldehyde, processed for histochemistry and TEM associated to stereology. The results showed reduction of the epithelial area and increasing of the stromal area with muscular and collagen hypertrophy in the prostatic gland. It was characterized the development of prostatic intraepithelial neoplasia, inflammatory processes and dilation of the organelles involved in the secretory process. It was concluded that diabetes besides damaging the reproductive process, affects the glandular homeostasis favoring the development of prostatic pathologies. ©2005, European Journal of Histochemistry.

Theoretical model and experimental analysis of glulam beam reinforced with FRP

This work present a study of glulam beams reinforced with FRP. It was developed a theoretical model that calculates strength and stiffness of the beams. The model allows for the calculation of the bending moment, the hypothetical distribution of linear strains along the height of the beam, and considers the wood has a linear elastic fragile behavior in tension parallel to the fibers and bilinear in compression parallel to the fibers, initially elastic and subsequently inelastic, with a negative decline in the stress-strain diagram. The stiffness was calculated by the transformed section method. Twelve non-reinforced and fiberglass reinforced glulam beams were evaluated experimentally to validate the proposed theoretical model. The results obtained indicate good congruence between the experimental and theoretical values.