Driving forces for the adsorption of cyclopentene on InP(001)

In this work the interaction of cyclopentene with a set of InP(001) surfaces is investigated by means of the density functional theory. We propose a simple approach for evaluating the surface strain and based on it we have found a linear relation between bond and strain energies and the adsorption energy. Our results also indicate that the higher the bond energy, the more disperse the charge distribution is around the adsorption site associated to the high occupied state, a key feature that characterizes the adsorption process. Different adsorption coverages are used to evaluate the proposed equation. Our results suggest that the proposed approach might be extended to other systems where the interaction of the semiconductor surface and the molecule is restricted to first neighbor sites. (C) 2011 Elsevier B.V. All rights reserved.

Comparative study of the adsorption and dissociation of vinylacetic acid and acrylic acid on silicon (001)

In this work, we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acrylic acid (AAc) and vinylacetic acid (VAA) on the silicon surface. Our total energy calculations support the proposed experimental process, as it indicates that the chemisorption of the molecule is as follows: The gas phase VAA (AAc) adsorbs molecularly to the electrophilic surface Si atom and then dissociates into H(2)C = CH - COO and H, bonded to the electrophilic and nucleophilic surface silicon dimer atoms, respectively. The activation energy for both processes correspond to thermal activations that are smaller than the usual growth temperature. In addition, the electronic structure, calculated vibrational modes, and theoretical scanning tunneling microscopy images are discussed, with a view to contribute to further experimental investigations.

Contrasting LH-HH subband splitting of strained quantum wells grown along [001] and [113] directions

Contrasting responses for the temperature tuning of the electronic structure in semiconductor quantum wells are discussed for heterolayered structures grown along (001) and (113) directions. The temperature affects the strain modulation of the deformation potentials and the effective optical gap is tuned along with the intersub-band splitting in the valence band. A multiband theoretical model accounts for the characterization of the electronic structure, highlighting the main qualitative and quantitative differences between the two systems under study. The microscopic source of strain fields and the detailed mapping of their distribution are provided by a simulation using classical molecular-dynamics technics.

Interface roughness in short-period InGaAs/InP superlattices

Electron mobility was studied in lattice-matched short-period InGaAs/InP superlattices as a function of the width of the wells. The decreasing mobility with decreasing well width was shown to occur due to the interface roughness. The roughnesses of InGaAs/InP and GaAs/AlGaAs interfaces were compared. Much smoother InGaAs/InP interfaces resulted in higher electron mobility limited by interface roughness.

Thermomechanical processing for recovery of desired < 001 > fiber texture in electric motor steels

A processing route has been developed for recovering the desired lambda fiber in iron-silicon electrical steel needed for superior magnetic properties in electric motor application. The lambda fiber texture is available in directionally solidified iron-silicon steel with the < 001 > columnar grains but was lost after heavy rolling and recrystallization required for motor laminations. Two steps of light rolling each followed by recrystallization were found to largely restore the desired fiber texture. This strengthening of the < 001 > fiber texture had been predicted on the basis of the strain-induced boundary migration (SIBM) mechanism during recrystallization of lightly rolled steel from existing grains of near the ideal orientation, due to postulated low stored energies. Taylor and finite element models supported the idea of the low stored energy of the lambda fiber grains. The models also showed that the lambda fiber grains, though unstable during rolling, only rotated away from their initial orientations quite slowly.

Lines of heavy elements and Fe II in the UV of CS 31082-001

The abundance of heavy r-elements may provide a better understanding of the r-process, and the determination of several reference r-elements should allow a better determination of a star`s age. The space UV region (lambda < 3000 angstrom) presents a large number of lines of the heavy elements, and in the case of some elements, such as Bi, Pt, Au, detectable lines are not available elsewhere. The extreme ""r-process star"" CS 31082-001 ([Fe/H] = -2.9) was observed in the space UV to determine abundances of the heaviest stable elements, using STIS on board Hubble Space Telescope.

Hybrid reflections in InGaP/GaAs(001) by synchrotron radiation multiple diffraction

Hybrid reflections (HRs) involving substrate and layer planes (SL type) [Morelhao et al., Appl. Phys. Len. 73 (15), 2194 (1998)] observed in Chemical Beam Epitaxy (CBE) grown InGaP/GaAs(001) structures were used as a three-dimensional probe to analyze structural properties of epitaxial layers. A set of (002) rocking curves (omega-scan) measured for each 15 degrees in the azimuthal plane was arranged in a pole diagram in phi for two samples with different layer thicknesses (#A -58 nm and #B - 370 nm) and this allowed us to infer the azimuthal epilayer homogeneity in both samples. Also, it was shown the occurrence of (1 (1) over bar3) HR detected even in the thinner layer sample. Mappings of the HR diffraction condition (omega:phi) allowed to observe the crystal truncation rod through the elongation of HR shape along the substrate secondary reflection streak which can indicate in-plane match of layer/substrate lattice parameters. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Magnetism of Co overlayers and nanostructures on W(001): A first-principles study

The magnetic properties of Co nanostructures and a Co monolayer on W(001) have been studied in the framework of density functional theory. Different geometries such as planar and three-dimensional clusters have been considered, with cluster sizes varying between 2 and 13 atoms. The calculations were performed using the real-space linear muffin-tin orbital method (RS-LMTO-ASA). With respect to the stability of the magnetic state, we predict an antiferromagnetic (AFM) structure for the ground state of the planar Co clusters and a ferromagnetic (FM) state for the three-dimensional clusters. For the three-dimensional clusters, one of the AFM arrangements leads to frustration due to the competing FM and AFM exchange interactions between different atoms in the cluster, and gives rise to a non-collinear state with energy close to that of the FM ground state. The relative role of the Co-Co and Co-W exchange interactions is also investigated. (C) 2007 Elsevier B.V. All rights reserved.

The role of carbon impurities on the Si(001)-c(4 x 4) surface reconstruction: Theoretical calculations

In this work we employ the state-of-the-art pseudopotential method, within a generalized gradient approximation to the density functional theory, combined with a recently developed method for the calculation of HREELS spectra to study a series of different proposed models for carbon incorporation on the silicon (001) surface. A fully discussion on the geometry, energetics and specially the comparison between experimental and theoretical STM images and electron energy loss spectra indicate that the Si(100)-c(4 x 4) is probably induced by Si-C surface dinners, in agreement with recent experimental findings. (C) 2009 Elsevier B.V. All rights reserved.

Furan interaction with the Si(001)-(2 x 2) surface: structural, energetics, and vibrational spectra from first-principles

In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4 + 2] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.

CALCULATION OF MAGNETODONOR STATES IN InP AND POLARON EFFECTS

Far-infrared transitions in polar semiconductors are known to be affected by the presence of shallow donor impurities, external magnetic fields and the electron-LO-phonon interaction. We calculate the magnetodonor states in indium phosphide by a diagonalization procedure, and introduce the electron-phonon interaction by the Frohlich term. The main effects of this perturbation are calculated by a multi-level version of the Wigner-Brillouin theory. We determine the transition energies, from the ground state to excited states, and find good qualitative agreement with recently reported absorption-spectroscopy measurements in the 100-800 cm(-1) range, with applied magnetic fields up to 30 T. Our calculations suggest that experimental peak splittings in the 400-450 cm(-1) range are due to the electron-phonon interaction.

Avaliação da inclinação dentária no tratamento compensatório do padrão II com tomografia computadorizada

OBJETIVO: avaliar as alterações nas inclinações dos dentes anteriores causadas pelo tratamento ortodôntico, utilizando-se aparelho Straight-Wire, prescrição II Capelozza, antes e após a fase de nivelamento com fios ortodônticos de aço de secção retangular. MÉTODOS: foram selecionados 17 indivíduos adultos de padrão facial II, má oclusão Classe II, indicados para tratamento ortodôntico compensatório. As inclinações dos dentes anteriores foram avaliadas em três tempos clínicos, após o uso dos fios ortodônticos de diâmetros 0,020" (T1); 0,019" x 0,025" (T2) e 0,021" x 0,025" (T3), através de exames de tomografia computadorizada. Empregou-se a análise de variância de Friedman, com nível de significância de 5%, na comparação entre os tempos. RESULTADOS: observou-se que o fios retangulares empregados não foram capazes de produzir uma mudança significativa na mediana da inclinação dentária, exceto por uma discreta alteração nos incisivos laterais inferiores (p<0,05). Por outro lado, constatou-se que a variação das inclinações observadas era menor no fio retangular 0,021" x 0,025", principalmente para os incisivos superiores (p<0,001). CONCLUSÃO: fios retangulares 0,021" x 0,025" produzem uma maior homogeneidade no grau de variação na inclinação dos incisivos superiores, embora sem mudança significativa na sua mediana.

Uso do teste ML-Flow como auxiliar na classificação e tratamento da hanseníase

FUNDAMENTOS: O tratamento da hanseníase é definido pela classificação de pacientes em paucibacilares (PB) e multibacilares (MB). A OMS (Organização Mundial de Saúde) classifica os doentes de acordo com o número de lesões, mas Ridley-Jopling (R&J) utiliza também exames complementares, porém é de difícil utilização fora dos serviços de referência. Em 2003 foi desenvolvido um teste denominado ML-Flow, uma alternativa à sorologia por ELISA para auxiliar na classificação de pacientes em PB e MB e auxiliar na decisão terapêutica. OBJETIVOS: Observar a concordância entre o teste de ML-Flow e baciloscopia de linfa, exame já consagrado para detecção de MB. Analisar a utilidade do teste de ML-Flow em campo. MATERIAL E MÉTODOS: Estudo retrospectivo avaliando prontuário de 55 pacientes virgens de tratamento, diagnosticados como PB ou MB por R&J. Submetidos à baciloscopia e ao teste de ML-Flow. RESULTADOS: Nos MB, a baciloscopia foi positiva em 80% dos casos, o ML-flow foi positivo em 82,5%. Entre os PB, o ML-Flow foi positivo em 37,5% e a baciloscopia do esfregaço foi negativa em 100% dos casos. A concordância entre os resultados da baciloscopia do esfregaço e ML-Flow foi de 87,5%, kappa=0,59, p<0,001. CONCLUSÃO: Nenhum teste laboratorial é 100% sensível e específico para a correta classificação de todas as formas de hanseníase. O ML-Flow é um teste rápido, de fácil manuseio em campo, menos invasivo que a baciloscopia podendo ser útil para auxiliar na decisão terapêutica em locais de difícil acesso a serviços de referência.

Correlation between margin fit and microleakage in complete crowns cemented with three luting agents

Microleakage can be related to margin misfit. Also, traditional microleakage techniques are time-consuming. This study evaluated the existence of correlation between in vitro margin fit and a new microleakage technique for complete crowns cemented with 3 different luting agents. Thirty human premolars were prepared for full-coverage crowns with a convergence angle of 6 degrees, chamfer margin of 1.2 mm circumferentially, and occlusal reduction of 1.5 mm. Ni-Cr cast crowns were cemented with either zinc phosphate (ZP) (S.S. White), resin-modified glass-ionomer (RMGI) (Rely X Luting Cement) or a resin-based luting agent (RC) (Enforce). Margin fit (seating discrepancy and margin gap) was evaluated according to criteria in the literature under microscope with 0.001 mm accuracy. After thermal cycling, crowns were longitudinally sectioned and microleakage scores at tooth-cement interface were obtained and recorded at ×100 magnification. Margin fit parameters were compared with the one-way ANOVA test and microleakage scores with Kruskal-Wallis and Dunn's tests (alpha=0.05). Correlation between margin fit and microleakage was analyzed with the Spearman's test (alpha=0.05). Seating discrepancy and marginal gap values ranged from 81.82 µm to 137.22 µm (p=0.117), and from 75.42 µm to 78.49 µm (p=0.940), respectively. Marginal microleakage scores were ZP=3.02, RMGI=0.35 and RC=0.12 (p<0.001), with no differences between RMGI and RC scores. The correlation coefficient values ranged from -0.27 to 0.30 (p>0.05). Conclusion: Margin fit parameters and microleakage showed no strong correlations; cast crowns cemented with RMGI and RC had lower microleakage scores than ZP cement.

Periodontal treatment during pregnancy decreases the rate of adverse pregnancy outcome: a controlled clinical trial

OBJECTIVES: The aim of this study was to evaluate the effects of non-surgical treatment of periodontal disease during the second trimester of gestation on adverse pregnancy outcomes. MATERIAL AND METHODS: Pregnant patients during the 1st and 2nd trimesters at antenatal care in a Public Health Center were divided into 2 groups: NIG - "no intervention" (n=17) or IG- "intervention" (n=16). IG patients were submitted to a non-surgical periodontal treatment performed by a single periodontist consisting of scaling and root planning (SRP), professional prophylaxis (PROPH) and oral hygiene instruction (OHI). NIG received PROPH and OHI during pregnancy and were referred for treatment after delivery. Periodontal evaluation was performed by a single trained examiner, blinded to periodontal treatment, according to probing depth (PD), clinical attachment level (CAL), plaque index (PI) and sulcular bleeding index (SBI) at baseline and 35 gestational weeks-28 days post-partum. Primary adverse pregnancy outcomes were preterm birth (<37 weeks), low birth weight (<2.5 kg), late abortion (14-24 weeks) or abortion (<14 weeks). The results obtained were statistically evaluated according to OR, unpaired t test and paired t test at 5% signifcance level. RESULTS: No signifcant differences were observed between groups at baseline examination. Periodontal treatment resulted in stabilization of CAL and PI (p>0.05) at IG and worsening of all periodontal parameters at NIG (p<0.0001), except for PI. Signifcant differences in periodontal conditions of IG and NIG were observed at 2nd examination (p<0.001). The rate of adverse pregnancy outcomes was 47.05% in NIG and 6.25% in IG. Periodontal treatment during pregnancy was associated to a decreased risk of developing adverse pregnancy outcomes [OR=13.50; CI: 1.47-123.45; p=0.02]. CONCLUSIONS: Periodontal treatment during the second trimester of gestation contributes to decrease adverse pregnancy outcomes.