Spin-orbit proximity effect in graphene on metallic substrates: decoration vs intercalation with metal adatoms

The so-called spin-orbit proximity effect experimentally realized in graphene (G) on several different heavy metal surfaces opens a new perspective to engineer the spin-orbit coupling (SOC) for new generation spintronics devices. Here, via large-scale density functional theory (DFT) calculations performed for two distinct graphene/metal models, G/Pt(111) and G/Au/Ni(111), we show that the spin-orbit splitting of the Dirac cones (DCs) in these stuctures might be enhanced by either adsorption of adatoms on top of graphene (decoration) or between the graphene and the metal (intercalation). While the decoration by inducing strong graphene-adatom interaction suppresses the linearity of the G's $\pi$ bands, the intercalated structures reveal a weaker adatom-mediated graphene/substrate hybridization which preserves well-defined although broadened DCs. Remarkably, the intercalated G/Pt(111) structure exhibits splittings considerably larger than the defect-free case

Evaluación de Programas de Hipertensión en la Farmacia Comunitaria: revisión sistemática

Objetivo: Evaluar la literatura científica sobre los programas de Hipertensión Arterial llevados a cabo desde la Farmacia Comunitaria. Método: Estudio descriptivo y análisis crítico de los artículos recuperados en la revisión bibliográfica mediante técnica sistemática. Los datos se obtuvieron de la consulta directa y acceso, vía Internet, a las siguientes bases de datos bibliográficas del ámbito de las ciencias de la salud: MEDLINE (vía PubMed), Scopus, The Cochrane Library, EMBASE, Web Of Science, Institute for Scientific Information (ISI)., y Literatura Latinoamericana y del Caribe en Ciencias de la Salud (Lilacs). Se consideró apropiado el uso de los descriptores Farmacia (“Pharmacies”), Desarrollo de programa (“Program development”) e Hipertensión(“Hypertension”). Filtro Humanos. Resultados: Al atribuir los criterios de inclusión y exclusión a la búsqueda se aceptaron 10 estudios para su revisión y análisis crítico. Se evaluó la calidad de los artículos seleccionados mediante la declaración STROBE, obteniendo puntuaciones que oscilaron entre 7.5 y 14 sobre una puntuación máxima de 22. Conclusiones: Se han evaluado mediante revisión sistemática los resultados de la incorporación de un Servicio profesional Farmacéutico orientado a mejorar el uso de la medicación y los resultados de la farmacoterapia en pacientes hipertensos. La obsolescencia de los trabajos denotó la necesidad de artículos más actualizados y la producción científica sobre la materia puede considerarse escasa. Ningún programa de los evaluados puede ser considerado un Servicio Profesional Farmacéutico, ya que no ha tenido en cuenta todas las variables de forma integral e integrada, como proponen las directrices de la mayoría de las Sociedades Científicas. Sin embargo, los resultados pueden orientar sobre cómo implantar un Servicio Profesional Farmacéutico en la Farmacia Comunitaria

A first principles study of thiol-capped Au nanoparticles: Structural, electronic, and magnetic properties as a function of thiol coverage

We have studied the stability of thiolated Au38 nanoparticles (NPs) via density functional theory based calculations varying the coverage from 0 up to 32 molecules. Three different initial core arrangements were considered for the cluster, spherical, tubular, and bi-icosahedral, while thiol groups were attached to the cluster via the sulfur atom either as single molecules or forming more complex staple motifs. After molecular dynamics runs several metastable configurations are found at each coverage thus allowing to analyze the properties of the NPs in the form of ensemble averages. In particular, we address the structural and electronic properties as a function of the number of thiols. The study emphasizes the strong influence of the core structure on the stability of the NPs, and its interplay with the thiol coverage and adsorption geometries. The magnetic properties of the NPs have also been explored via spin-polarized calculations including spin-orbit coupling. No evidence for the existence of a robust intrinsic ferromagnetism is found in any of the structures. © 2013 AIP Publishing LLC.This research was supported by the Spanish Ministry of Innovation and Science under Project No. MAT2010-18432.Peer Reviewe

Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data

We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational mode calculations for surface and tip independently. The most relevant interactions in the inelastic current are identified as the inelastic tunneling terms, which are taken into account up to lowest order, while all other inelastic contributions are neglected. As long as the system is under tunneling regime conditions and there is no physisorbed molecule on the surface or tip apex, this lowest order in inelastic tunneling (LOIT) approach reduces drastically the computational cost compared to related approaches while maintaining a good accuracy. Adopting the wide-band limit for both tip and surface further reduces calculation times significantly, and is shown to give similar results to when the full energy dependence of the Green's functions is taken into account. The LOIT is applied to the Cu(111)+CO system probed by a clean and a CO contaminated tip to find good agreement with previous works. Different parameters involved in the calculations such as basis sets, k sampling, tip-sample distance, or temperature, among others, are discussed in detail. © 2013 American Physical Society.J.C. acknowledges financial support from the Spanish Ministry of Innovation and Science under Contract No.MAT2010-18432.Peer Reviewe