Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models

Density functional calculation at B3LYP level was employed to study the surface oxygen vacancies and the doping process of Co, Cu and Zn on SnO2 (110) surface models. Large clusters, based on (SnO2)(15) models, were selected to simulate the oxidized (Sn15O30), half-reduced (Sn15O29) and the reduced (Sn15O28) surfaces. The doping process was considered on the reduced surfaces: Sn13Co2O28, Sn13Cu2O28 and Sn13Zn2O28. The results are analyzed and discussed based on a calculation of the energy levels along the bulk band gap region, determined by a projection of the monoelectron level structure on to the atomic basis set and by the density of states. This procedure enables one to distinguish the states coming from the bulk, the oxygen vacancies and the doping process, on passing from an oxidized to a reduced surface, missing bridge oxygen atoms generate electronic levels along the band gap region, associated with 5s/5p of four-/five-fold Sn and 2p of in-plane O centers located on the exposed surface, which is in agreement with previous theoretical and experimental investigations. The formation energy of one and two oxygen vacancies is 3.0 and 3.9 eV, respectively. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Electronic structure and optical properties of BaMoO4 powders

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Different origins of green-light photoluminescence emission in structurally ordered and disordered powders of calcium molybdate

A strong greenish-light photoluminescence (PL) emission was measured at room temperature for disordered and ordered powders of CaMoO4 prepared by the polymeric precursor method. The structural evolution from disordered to ordered powders was accompanied by XRD. Raman spectroscopy, and TEM imagery. High-level quantum mechanical calculations in the density functional framework were used to interpret the formation of the structural defects of disorder powders in terms of band diagram and density of states. Complex cluster vacancies [MoO3 center dot V-O(z)] and [CaO7 center dot V-O(z)] (where V-O(z) = V-O(X), V-O(center dot), V-O(center dot center dot)) were suggested to be responsible to the appearance of new states shallow and deeply inserted in the band gap. These defects give rise to the PL in disordered powders. The natural PL emission of ordered CaMoO4 was attributed to an intrinsic slight distortion of the [MoO4] tetrahedral in the short range.

Bone mineral density of tibae and femura of broiler breeders: growth, development and production

The aim of this study was to follow-up the physiological variations in the development of the bone tissue, associating them with the egg production curve. This study was carried out in the facilities of the Faculdade de Medicina Veterinária e Zootecnia of the UNESP, Botucatu, Brazil. Twenty-three families of Ross broiler breeders were used, each family consisting of 13 females and 1 male, distributed in 23 pens of 5.0m² each. The management was that recommended by the genetic company manual (Agroceres Ross, 2003), with daily feeding until 6th week of age; and birds were fed according to a 5:2 schedule (5 days fed, 2 days of fasting) between 7 and 17 weeks of age, returning to daily feeding starting at 18 weeks of age. Birds did not receive afternoon calcium supplementation. on the fourth week of rearing, 84 females were removed for bone analyses of the right tibia and femur, using optical densitometry in radiographic images technique. These analyses were sequentially carried out in 4, 8, 12, 15, 20, 24, 30, 35, 42, 47, and 52 week-old birds. The egg production curve of the birds was followed-up and associated to bone mineral density results. For bone mineral density evaluation (BMD) birds were divided by weight categories as light, intermediate, or heavy within each data age. BMD values of the tibias were not influenced by weight range, but by the age at collection. on the other hand, interactions were found among femur BMD values and weight and age categories. There was no correlation between eggshell quality and femur BMD. A negative correlation (-0.15) was observed between tibia BMD and eggshell percentage. It was possible to conclude that the egg production has little influence on bone mineral density of the birds probably because there was no need of bone mineral mobilization during the production period, since the observed egg production was below that observed under commercial conditions.

Femur Mineral Density of Broilers with Femoral Degeneration Fed High Nutritional Density Diets

A study was carried out in the experimental facilities of FMVZ/UNESP-Botucatu, with the aim of following-up the development and the incidence of femoral degeneration (FD). A total of 305 one-day-old male broilers were housed in six pens of 5m(2) each. A completely randomized experimental design, with 3 treatments (T1-traditional nutritional density diet; T2-high nutritional density diet) of 3 replicates each was applied. Femoral head of the broilers were submitted to gross examination at 0, 7, 14, 21, 28, 35, and 42 days of aged. At 42 days of age, 60 birds (30 per treatment) were submitted to the Veterinary Hospital of FMVZ to determine bone mineral density by radiography. Birds were then sacrificed for gross examination of the legs, and FD scoring. Five legs per treatment within each FD score were submitted to computed tomography for femur head integrity and bone mineral density. Treatments did not influence FD incidence, and the first gross FD lesions appeared when birds were 28 days old. It was concluded that radiographic optical densitometry and computed tomography are efficient methods to evaluate femoral degeneration, and both techniques expressed the same profile. In addition, using radiographic optical densitometry and computed tomography, these results also allowed us to establish bone mineral density value ranges within each gross FD score. These finding may provide an excellent non-invasive tool to describe femoral degeneration.

Variation in population density of horn flies (Haematobia irritans irritans) (L.) (Diptera : Muscidae) in Nellore cattle (Bos indicus)

The population density of horn flies was evaluated in the year 1998 in the municipality of Aracatuba, São Paulo Brazil, in relation to temperature and rainfall conditions. Two lots of 30 Nellore steers (Bos indicus) were used which had no insecticidal treatment and were naturally infested with horn flies. The infestations were assessed by two counting methods, i.e., the traditional estimate method and the filming method. The highest fly frequencies were recorded in spring, summer, autumn and the lowest frequencies were recorded in winter. The increase in fly number was positively correlated (P < 0.05) with rainfall. (C) 2003 Elsevier B.V. All rights reserved.

Continuous and gradual photo-activation methods: influence on degree of conversion and crosslink density of composite resins

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Density of the tegu lizard (Tupinambis merianae) and its role as nest predator at Anchieta Island, Brazil

Mammals has been pointed out to be the main nest predators in islands, but recent studies has shown that tree snakes are also important nest predator in tropical forests. Here we present information on the density tegu lizards Tupinambis merianae and its role as nest predator at Anchieta Island, Ubatuba, in southeastern Brazil. The mean density of tegu lizards wets estimated to be 83 individuals/km2, which is 1.83 times lower than other well-known population (Fernando de Noronha Archipelago). In the dense rainforest, the density was estimated in 20 individuas/ km2, and in the open rainforest, 109 ind/km2. The high density of this lizard may have serious implications for nest predation. We found that 36% of artificial plasticine eggs were "preyed upon" by tegu lizards. Therefore, it is paramount to manage the tegu population on Anchieta Island to assure the survival of ground nesting birds in islands and possibly in forest fragments.

Influence of Nb content on the corrosion resistance and saturation magnetic density of FeCuNbSiB alloys

Nanocrystalline FeCuNbSiB alloys obtained from the partial crystallization of amorphous alloys have attracted technological attention due to their excellent magnetic properties, but the relationship between corrosion resistance and magnetic properties is not well established. The influence of Nb as an alloying element and effect of partial crystallization on the corrosion resistance of Fe73.5Si13.5B10Cu1, Fe73.5Si13.5B7Nb3Cu1 and Fe73.5Si13.5B5Nb5Cu1 amorphous alloys were studied and the effect of corrosion on magnetization saturation flux density, B-s, was investigated. The addition of niobium on amorphous alloys increases the corrosion resistance. The raise of Nb content from 3 to 5% increases the corrosion resistance also. A partial crystallization increases the corrosion resistance of the samples with Nb. However, in the samples without Nb, the partial crystallization diminishes the corrosion resistance. The values of B-s depend on the alloy corrosion resistance.) (C) 2002 Elsevier B.V. B.V. All rights reserved.

Application of abrupt cut-off models in the analysis of the capacitance spectra of conjugated polymer devices

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Topography of funneled landscapes determines the thermodynamics and kinetics of protein folding

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

Classification of states in S0(8) proton-neutron pairing model

lsoscalar (T = 0) plus isovector (T = 1) pairing Hamiltonian in LS-coupling. which is important for heavy N = Z nuclei, is solvable in terms of a SO(8) Lie algebra for three special values of the mixing parameter that measures the competition between the T = 0 aid T = 1 pairing. The SO(8) algebra is generated, amongst others, by the S = 1, T = 0 and S = 0, T = 1 pair creation and annihilation operators and corresponding to the three values of the mixing parameter, there are three chains of subalgebras: SO(8) superset of SOST (6) superset of SOS(3) circle times SOT(3), SO(8) superset of [SOS(5) superset of SOS(3)] circle times SOT(3) and SO(8) superset of [SOT(5) superset of SOT(3)] circle times SOS(3). Shell model Lie algebras, with only particle number conserving generators, that are complementary to these three chains of subalgebras are identified and they are used in the classification of states for a given number of nucleons. The classification problem is solved explicitly tor states with SO(8) seniority nu = 0, 1, 2, 3 and 4. Using them, hand structures in isospin space are identified for states with nu = 0, 1, 2 and 3. (c) 2005 Elsevier B.V. All rights reserved.

Understanding the origin of photoluminescence in disordered Ca0.60Sr0.40WO4: An experimental and first-principles study

Visible photoluminescence (PL) was observed for the first time at room temperature in structurally disordered calcium strontium tungstate powder, Ca0.60Sr0.40WO4 (CSW), obtained by the polymeric precursor method. The PL behavior of CSW powders has been analyzed as a function of the disorder rate, based on experimental and theoretical studies. Quantum mechanical theory based on density functional theory at the B3LYP level has been employed to study the electronic structure of two periodic models representing both crystalline and disordered powders. Their electronic structures have been analyzed in terms of density of states, band dispersion and charge densities. The calculations indicate a break in symmetry when passing from crystalline to disordered models, creating localized electronic levels above the valence band. Moreover, a negative charge transfer process takes place from the [WO3] cluster to the [WO4] cluster. The polarization induced by the break in symmetry and the existence of localized levels favors the creation of trapped holes and electrons, originating the PL phenomenon. (c) 2007 Elsevier B.V. All rights reserved.

Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

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