Potential Energy Surface for H_2 Dissociation over Pd(100)

The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are identified which have a vanishing energy barrier. A pronounced dependence of the potential energy on ``cartwheel'' rotations of the molecular axis is found. The calculated PES shows no indication of the presence of a precursor state in front of the surface. Both results indicate that steering effects determine the observed decrease of the sticking coefficient at low energies of the H_2 molecules. We show that the topology of the PES is related to the dependence of the covalent H(s)-Pd(d) interactions on the orientation of the H_2 molecule.Comment: RevTeX, 8 pages, 5 figures in uufiles forma

Episiotomy practices in France: epidemiology and risk factors in non-operative vaginal deliveries

Episiotomy use has decreased due to the lack of evidence on its protective effects from maternal obstetric anal sphincter injuries. Indications for episiotomy vary considerably and there are a great variety of factors associated with its use. The aim of this article is to describe the episiotomy rate in France between 2013 and 2017 and the factors associated with its use in non-operative vaginal deliveries. In this retrospective population-based cohort study, we included vaginal deliveries performed in French hospitals (N= 584) and for which parity was coded. The variable of interest was the rate of episiotomy, particularly for non-operative vaginal deliveries. Trends in the episiotomy rates were studied using the Cochran-Armitage test. Hierarchical logistic regression was used to identify variables associated with episiotomy according to maternal age and parity. Between 2013 and 2017, French episiotomy rates fell from 21.6 to 14.3% for all vaginal deliveries (p< 0.01), and from 15.5 to 9.3% (p< 0.01) for all non-operative vaginal deliveries. Among non-operative vaginal deliveries, epidural analgesia, non-reassuring fetal heart rate, meconium in the amniotic fluid, shoulder dystocia, and newborn weight (≥4,000 g) were risk factors for episiotomy, both for nulliparous and multiparous women. On the contrary, prematurity reduced the risk of its use. For nulliparous women, breech presentation was also a risk factor for episiotomy, and for multiparous women, scarred uterus and multiple pregnancies were risk factors. In France, despite a reduction in episiotomy use over the last few years, the factors associated with episiotomy have not changed and are similar to the literature. This suggests that the decrease in episiotomies in France is an overall tendency which is probably related to improved care strategies that have been relayed by hospital teams and perinatal networks

Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)

The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps: In a first step we evaluate the ab initio potential energy surface (PES) and determine an analytical representation. Then, in an independent second step dynamical calculations are performed on the analytical representation of the PES. Thus the dissociation dynamics is investigated without any crucial assumption except for the Born-Oppenheimer approximation which is anyhow employed when density-functional theory calculations are performed. The ab initio molecular dynamics is compared to detailed quantum dynamical calculations on exactly the same ab initio PES. The occurence of quantum oscillations in the sticking probability as a function of kinetic energy is addressed. They turn out to be very sensitive to the symmetry of the initial conditions. At low kinetic energies sticking is dominated by the steering effect which is illustrated using classical trajectories. The steering effects depends on the kinetic energy, but not on the mass of the molecules. Zero-point effects lead to strong differences between quantum and classical calculations of the sticking probability. The dependence of the sticking probability on the angle of incidence is analysed; it is found to be in good agreement with experimental data. The results show that the determination of the potential energy surface combined with high-dimensional dynamical calculations, in which all relevant degrees of freedon are taken into account, leads to a detailed understanding of the dissociation dynamics of hydrogen at a transition metal surface.Comment: 15 pages, 9 figures, subm. to Phys. Rev.

Spectroscopic ellipsometry study of the In1-x Gax Asy P1-y / InP Heterojunctions grown by metalorganic chemical-vapor deposition

The dielectric functions of InP, In0.53Ga0.47As, and In0.75Ga0.25As0.5P0.5 epitaxial layers have been measured using a polarization modulation spectroscopic ellipsometer in the 1.5 to 5.3 eV region. The oxide removal procedure has been carefully checked by comparing spectroscopic ellipsometry and x ray photoelectron spectroscopy measurements. These reference data have been used to investigate the structural nature of metalorganic chemical vapor deposition grown In0.53Ga0.47As/InP and In0.75Ga0.25As0.5P0.5/InP heterojunctions, currently used for photodiodes and laser diodes. The sharpness of the interfaces has been systematically compared for the two types of heterojunctions: In1 xGaxAsy/InP and InP/In1 xGaxAsyP1 y. The sharpest interface is obtained for InP growth on In0.75Ga0.25As0.5P0.5 where the interface region is estimated to be (10±10) Å thick. The importance of performing in situ SE measurements is emphasized

Simultaneous measurement of film and substrate optical parameters from multiple sample single wavelength ellipsometric data

A procedure has been developed for the accurate measurement of film and substrate optical parameters from the multiple sample single-wavelength ellipsometric data. The dimensional reduction of the unknowns from newly formulated ellipsometric functions, the root selection and the thickness-dependent integer deduction enhance the rapidity of finding solutions and the convergence from a wide range of initial guesses while avoiding undesirable solutions. An error analysis carried out shows that the procedure is very resistant to the propagation of angular errors and allows the estimation of optimum film thickness ranges under which the parameters can be accurately found. The standard SiO2/Si structure is particularly studied using the procedure that is further illustrated with the experimental data on Ni/BK7-glass structures. The SiO2 film refractive index and thickness are thus shown to be accurately determined when sought along with the substrate optical constants. Moreover, the film and substrate real indexes are not altered in the presence of an interface layer between the film and the substrate while its existence is indicated by a systematic lowering of the Si substrate extinction coefficient. The procedure can be efficiently used in the continuous real-time optical characterization of films growing on substrates

Effect of deposition temperature on surface acoustic wave velocity of aluminum nitride films determined by Brillouin spectroscopy

3 pages, 4 figures.-- PACS: 78.35.+c; 68.35.Iv; 78.66.FdBrillouin spectroscopy has been used to study the effect of the deposition temperature on the surface acoustic wave (SAW) propagation velocity of aluminum nitride (AlN) films. The results show a dependence of the SAW propagation velocity on the growth temperature of AlN films. The highest value of acoustic velocity was obtained for the film elaborated without heating. Structural characterization of the AlN films synthesized at various deposition temperatures was carried out by x-ray diffraction. These analyses pointed out that the deposition temperature influences the standard deviation of (002) AlN film preferred orientation. The growth temperature clearly influences the acoustical and crystalline properties of AlN thin films.This work was partially supported by the Spanish Ministery of Education and Science (Project No. MAT-2003- 01880), the autonomous community of Madrid (Project No. 07N/0077/2002), and by a bilateral cooperation between CNRS and CSIC within the frame of the Picasso program common project Assouar/Jiménez (France) and Acción Integrada 2004FR0008 (Spain).Peer reviewe

Mutisme à l’école et problématique d’attachement : étude clinique

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