Ab initio lattice dynamics and electron-phonon coupling of Bi(111)

We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit coupling are consistently taken into account. As calculations are carried out in a periodic slab geometry, special attention is given to the convergence with respect to the slab thickness. Although the electronic structure of Bi(111) thin films varies significantly with thickness, we found that the lattice dynamics of Bi(111) is quite robust and appears converged already for slabs as thin as 6 bilayers. Changes of interatomic couplings are confined mostly to the first two bilayers, resulting in super-bulk modes with frequencies higher than the optic bulk spectrum, and in an enhanced density of states at lower frequencies for atoms in the first bilayer. Electronic states of the surface band related to the outer part of the hole Fermi surfaces exhibit a moderate electron-phonon coupling of about 0.45, which is larger than the coupling constant of bulk Bi. States at the inner part of the hole surface as well as those forming the electron pocket close to the zone center show much increased couplings due to transitions into bulk projected states near Gamma_bar. For these cases, the state dependent Eliashberg functions exhibit pronounced peaks at low energy and strongly deviate in shape from a Debye-like spectrum, indicating that an extraction of the coupling strength from measured electronic self-energies based on this simple model is likely to fail.Comment: 30 pages, 11 figure

Effect of dipolar interactions on the magnetization of a cubic array of nanomagnets

We investigated the effect of intermolecular dipolar interactions on a cubic 3D ensemble of 5X5X4=100 nanomagnets, each with spin $S = 5$. We employed the Landau-Lifshitz-Gilbert equation to solve for the magnetization $M(B)$ curves for several values of the damping constant $\alpha$, the induction sweep rate, the lattice constant $a$, the temperature $T$, and the magnetic anisotropy field $H_A$. We find that the smaller the $\alpha$, the stronger the maximum induction required to produce hysteresis. The shape of the hysteresis loops also depends on the damping constant. We find further that the system magnetizes and demagnetizes at decreasing magnetic field strengths with decreasing sweep rates, resulting in smaller hysteresis loops. Variations of $a$ within realistic values (1.5 nm - 2.5 nm) show that the dipolar interaction plays an important role in the magnetic hysteresis by controlling the relaxation process. The $T$ dependencies of $\alpha$ and of $M$ are presented and discussed with regard to recent experimental data on nanomagnets. $H_A$ enhances the size of the hysteresis loops for external fields parallel to the anisotropy axis, but decreases it for perpendicular external fields. Finally, we reproduce and test an $M(B)$ curve for a 2D-system [M. Kayali and W. Saslow, Phys. Rev. B {\bf 70}, 174404 (2004)]. We show that its hysteretic behavior is only weakly dependent on the shape anisotropy field and the sweep rate, but depends sensitively upon the dipolar interactions. Although in 3D systems, dipole-dipole interactions generally diminish the hysteresis, in 2D systems, they strongly enhance it. For both square 2D and rectangular 3D lattices with ${\bm B}||(\hat{\bm x}+\hat{\bm y})$, dipole-dipole interactions can cause large jumps in the magnetization.Comment: 15 pages 14 figures, submitted to Phys. Rev.

High CO tolerance of Pt/Ru nano-catalyst: insight from first principles calculation

Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption energy at the center of the islet, and its bonding increases as it moves to the edge of the island and further onto the substrate. Activation energy barriers for CO diffusion from the islet to the Ru surface are found to be lower than 0.3 eV making the process feasible and leading to the conclusion that this hydrogen oxidation catalyst is CO tolerant because of the spillover of CO from active Pt sites to the Ru substrate. We present the rationale for this effect using insights from detailed electronic structure calculations.Comment: 6 pages, 5 figure

Comportamiento de las capas deformadas por rodadura en los equipos de laboreo minero

En este trabajo se estudió el comportamiento de las capas deformadas por el desgaste en los pasadores de esteras enlos equipos de laboreo minero. Los datos experimentales se obtuvieron utilizando pasadores desgastados y deformes. Las muestras se cortaron bajo refrigeración constante para evitar cambio en su estructura. Para el análisis de la composición química se utilizó un espectrómetro cuántico. Además, se empleó el método de microscopía óptica para analizar el efecto del endurecimiento por deformación utilizando los perfiles de microdureza. Se encontró que los pasadores tiene una composición química de un acero tipo AISI 1045. Además, se determinó que poseen una microestructura martensítica, la cuál disminuye debido a la deformación por el efecto de la rodadura.Palabras claves: deformación; desgaste; endurecimiento; estructura; pasadore

Caregiver Criticism, Help-giving and the Burden of Schizophrenia Among Mexican American Families

Objectives—The present study tested an attribution model of help-giving in family caregivers of persons with schizophrenia as it relates to caregivers’ reported burden. We hypothesized (a) that caregivers’ attributions of their ill relatives’ responsibility for their symptoms would be associated with more negative and less positive affective reactions, (b) that affective reactions would be related to perceptions of administered support, and (c) that support would in turn predict greater burden. Methods—We examined 60 family caregivers of Mexican origin living in Southern California. Mexican Americans were chosen because of their high degree of contact with their ill relative thereby facilitating the examination of help-giving and burden. Contrary to past studies, caregivers’ attributions and affective stance were assessed independently, the former based on self-report and the latter based on codes drawn from the Camberwell Family Interview. Caregiver burden was assessed at baseline and one year later. Results—Path analyses showed partial support for the attribution model of help-giving. Specifically, attributions of responsibility negatively predicted caregiver’s warmth, which in turn predicted more administered support. Contrary to hypotheses, attributions were not associated with caregiver criticism, and criticism was positively related to administered support. In addition, caregiver support was not related to burden at either baseline or a year later. Criticism was a significant predictor of burden at follow-up through burden at baseline. Conclusion—The emotional stance of caregivers predicts burden independent of the help they provide. Caregiver criticism not only predicts negative patient outcomes but can predict negative caregiver outcomes as well

Mapping of landslide susceptibility of coastal cliffs : the Mont-Roig del Camp case study

The weathered and fractured conglomerate cliffs of Mont Roig del Camp constitute a rock fall hazard for the surrounding pocket beaches and, therefore, for the population that frequent them, especially over the summer. Landslide susceptibility of the cliff has been assessed using the Rock Engineering System method (RES). The determinant and triggering factors considered in this study include: wave exposure, shoreline variations, cliff height, cliff slope, geotechnical quality of the rocky mass, superficial runoff and cliff orientations favoring landslides. Geographic Information Systems (GIS) have been employed to facilitate the information analysis and generate new susceptibility maps. The quality of the rock mass and cliff orientation are the most interactive factors for the stability of the cliff. However, shoreline variations and surface runoff are the most dominant factors in the system. Thus, the quality of the rock mass has been determined to be a basic variable in the cliff characterization because of its high dependence on the variations of the remaining factors. The landslide susceptibility map depicts a predominance of surfaces with moderate degrees of susceptibility concentrated mainly in the headlands, where the combined actions of subaerial and marine processes control the weathering and eroding processes. Therefore, the landslide susceptibility assessment based on this methodology has allowed the identification of hazardous areas that should be considered in future management plans

Intercomparison of spectroradiometers and Sun photometers for the determination of the aerosol optical depth during the VELETA-2002 field campaign

[ 1] In July 2002 the VELETA-2002 field campaign was held in Sierra Nevada ( Granada) in the south of Spain. The main objectives of this field campaign were the study of the influence of elevation and atmospheric aerosols on measured UV radiation. In the first stage of the field campaign, a common calibration and intercomparison between Licor-1800 spectroradiometers and Cimel-318 Sun photometers was performed in order to assess the quality of the measurements from the whole campaign. The intercomparison of the Licor spectroradiometers showed, for both direct and global irradiances, that when the comparisons were restricted to the visible part of the spectrum the deviations were within the instruments' nominal accuracies which allows us to rely on these instruments for measuring physical properties of aerosols at the different measurement stations. A simultaneous calibration on AOD data was performed for the Cimel-318 Sun photometers. When a common calibration and methodology was applied, the deviation was lowered to much less than 0.01 for AOD. At the same time an intercomparison has been made between the AOD values given by the spectroradiometers and the Sun photometers, with deviations obtained from 0.01 to 0.03 for the AOD in the visible range, depending on the channel. In the UVA range, the AOD uncertainty was estimated to be around 0.02 and 0.05 for Cimel and Licor respectively. In general the experimental differences were in agreement with this uncertainty estimation. In the UVB range the AOD measurements should not be used due to maximum instrumental uncertainties

Synthesis and characterization of a-Fe2O3 nanoparticles showing potential applications for sensing quaternary ammonium vapor at room temperature

P-Type and n-Type metal oxide semiconductors are widely used in the manufacture of gas sensing materials, due to their excellent electronic, electrical and electrocatalytic properties. Hematite (?-Fe2O3) compound has been reported as a promising material for sensing broad types of gases, due to its affordability, good stability and semiconducting properties. In the present work, the efficient and easy-To-implement sol-gel method has been used to synthesize ?-Fe2O3 nanoparticles (NPs). The TGA-DSC characterizations of the precursor gel provided information about the phase transformation temperature and the mass percentage of the hematite NPs. X-ray diffraction, transmission electron microscopy and x-ray photoelectron spectroscopy data analyses indicated the formation of two iron oxide phases (hematite and magnetite) when the NPs are subjected to thermal treatment at 400 °C. Meanwhile, only the hematite phase was determined for thermal annealing above 500 °C up to 800 °C. Besides, the crystallite size shows an increasing trend with the thermal annealing and no defined morphology. A clear reduction of surface defects, associated with oxygen vacancies was also evidenced when the annealing temperature was increased, resulting in changes on the electrical properties of hematite NPs. Resistive gas-sensing tests were carried out using hematite NPs + glycerin paste, to detect quaternary ammonium compounds. Room-Temperature high sensitivity values (S r ?4) have been obtained during the detection of 1/41 mM quaternary ammonium compounds vapor. The dependence of the sensitivity on the particle size, the mass ratio of NPs with respect to the organic ligand, changes in the dielectric properties, and the electrical conduction mechanism of gas sensing was discussed

Updates in Rhea-a manually curated resource of biochemical reactions.

Rhea (http://www.ebi.ac.uk/rhea) is a comprehensive and non-redundant resource of expert-curated biochemical reactions described using species from the ChEBI (Chemical Entities of Biological Interest) ontology of small molecules. Rhea has been designed for the functional annotation of enzymes and the description of genome-scale metabolic networks, providing stoichiometrically balanced enzyme-catalyzed reactions (covering the IUBMB Enzyme Nomenclature list and additional reactions), transport reactions and spontaneously occurring reactions. Rhea reactions are extensively curated with links to source literature and are mapped to other publicly available enzyme and pathway databases such as Reactome, BioCyc, KEGG and UniPathway, through manual curation and computational methods. Here we describe developments in Rhea since our last report in the 2012 database issue of Nucleic Acids Research. These include significant growth in the number of Rhea reactions and the inclusion of reactions involving complex macromolecules such as proteins, nucleic acids and other polymers that lie outside the scope of ChEBI. Together these developments will significantly increase the utility of Rhea as a tool for the description, analysis and reconciliation of genome-scale metabolic models