Electrical transport mechanisms of Neodymium-doped rare-earth semiconductors

This study reports the electrical properties of Nd-doped cerium oxide (CeO2) films synthesized by microwave assisted hydrothermal using a two-point probe technique. Positron annihilation lifetime spectroscopy studies evidenced that, as the Nd content rises, a structural disorder occurs. This is caused by an increase in oxygen vacancies surrounded with Nd (defective clusters), with the mean lifetime components ranging between 290 and 300 ps. Particle size estimation showed values from 8.6 to 28.9 nm. Along with the increase of neodymium impurities, also the conductivity increases, due to the hopping conduction mechanism between defective species. This gives rise to a response time of only 6 s, turning these materials candidates to realize gas sensor devices. Ab initio investigations showed that the improved electric conduction is boosted mostly by the reduced Nd2+ than the Ce3+, where the oxygen vacancies play a fundamental role.Fil: Vaz, Isabela C. F.. Federal University of Itajubá; BrasilFil: Macchi, Carlos Eugenio. Universidad Nacional del Centro de la Provincia de Buenos Aires; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Somoza, Alberto Horacio. Universidad Nacional del Centro de la Provincia de Buenos Aires; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rocha, Leandro S. R.. Universidade Federal do São Carlos; BrasilFil: Longo, Elson. Universidade Federal do São Carlos; BrasilFil: Cabral, Luis. Universidade Estadual de Campinas; BrasilFil: da Silva, Edison Z.. Universidade Estadual de Campinas; BrasilFil: Simões, Alexandre Zirpoli. Universidade Estadual Paulista Julio de Mesquita Filho; BrasilFil: Zonta, Giulia. Università di Ferrara; ItaliaFil: Malagu, Cesare. Università di Ferrara; ItaliaFil: Desimone, Paula Mariela. Universidad Nacional de Mar del Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; ArgentinaFil: Ponce, Miguel Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina. Universidad Nacional de Mar del Plata; ArgentinaFil: Moura, Francisco. Federal University of Itajubá; Brasi

Gold nanowires and the effect of impurities

Metal nanowires and in particular gold nanowires have received a great deal of attention in the past few years. Experiments on gold nanowires have prompted theory and simulation to help answer questions posed by these studies. Here we present results of computer simulations for the formation, evolution and breaking of very thin Au nanowires. We also discuss the influence of contaminants, such as atoms and small molecules, and their effect on the structural and mechanical properties of these nanowires

Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights

Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of Ag on α-Ag2WO4 have been investigated by detailed in situ transmission electron microscopy (TEM) and field emission scanning electron microscopy (FE-SEM) studies, density functional theory based calculations and ab initio molecular dynamics simulations. The growth process at different times, chemical composition, size distribution and element distribution were analyzed in depth at the nanoscale level using FE-SEM, operated at different voltages (5, 10, 15, and 20 kV), and TEM with energy dispersive spectroscopy (EDS) characterization. The size of Ag nanoparticles covers a wide range of values. Most of the Ag particles are in the 20–40 nm range. The nucleation and formation of Ag on α-Ag2WO4 is a result of structural and electronic changes in the AgOx (x = 2,4, 6, and 7) clusters used as constituent building blocks of this material, consistent with metallic Ag formation. First principle calculations point out that Ag-3 and Ag-4-fold coordinated centers, located in the sub-surface of the (100) surface, are the most energetically favorable to undergo the diffusion process to form metallic Ag. Ab initio molecular dynamics simulations and the nudged elastic band (NEB) method were used to investigate the minimum energy pathways of these Ag atoms from positions in the first slab layer to outward sites on the (100) surface of α-Ag2WO4. The results point out that the injection of electrons decreases the activation barrier for this diffusion step and this unusual behavior results from the presence of a lower energy barrier process.Generalitat-Valenciana: Prometeo/2009/053 Ministerio de Economia y Competitividad (Spain): CTQ2012-36253-C03-02 Spanish Brazilian program: PHB2009-0065-PC FAPESP : 2013/07296-2, 2012/14468-1, 2010/16970-0, 2013/02032-7. CAPES CNPq : 573636/2008-7, 150753/2013-6. CAPES : 088/201

Global Retinoblastoma Presentation and Analysis by National Income Level

Importance: Early diagnosis of retinoblastoma, the most common intraocular cancer, can save both a child's life and vision. However, anecdotal evidence suggests that many children across the world are diagnosed late. To our knowledge, the clinical presentation of retinoblastoma has never been assessed on a global scale. Objectives: To report the retinoblastoma stage at diagnosis in patients across the world during a single year, to investigate associations between clinical variables and national income level, and to investigate risk factors for advanced disease at diagnosis. Design, Setting, and Participants: A total of 278 retinoblastoma treatment centers were recruited from June 2017 through December 2018 to participate in a cross-sectional analysis of treatment-naive patients with retinoblastoma who were diagnosed in 2017. Main Outcomes and Measures: Age at presentation, proportion of familial history of retinoblastoma, and tumor stage and metastasis. Results: The cohort included 4351 new patients from 153 countries; the median age at diagnosis was 30.5 (interquartile range, 18.3-45.9) months, and 1976 patients (45.4%) were female. Most patients (n = 3685 [84.7%]) were from low- A nd middle-income countries (LMICs). Globally, the most common indication for referral was leukocoria (n = 2638 [62.8%]), followed by strabismus (n = 429 [10.2%]) and proptosis (n = 309 [7.4%]). Patients from high-income countries (HICs) were diagnosed at a median age of 14.1 months, with 656 of 666 (98.5%) patients having intraocular retinoblastoma and 2 (0.3%) having metastasis. Patients from low-income countries were diagnosed at a median age of 30.5 months, with 256 of 521 (49.1%) having extraocular retinoblastoma and 94 of 498 (18.9%) having metastasis. Lower national income level was associated with older presentation age, higher proportion of locally advanced disease and distant metastasis, and smaller proportion of familial history of retinoblastoma. Advanced disease at diagnosis was more common in LMICs even after adjusting for age (odds ratio for low-income countries vs upper-middle-income countries and HICs, 17.92 [95% CI, 12.94-24.80], and for lower-middle-income countries vs upper-middle-income countries and HICs, 5.74 [95% CI, 4.30-7.68]). Conclusions and Relevance: This study is estimated to have included more than half of all new retinoblastoma cases worldwide in 2017. Children from LMICs, where the main global retinoblastoma burden lies, presented at an older age with more advanced disease and demonstrated a smaller proportion of familial history of retinoblastoma, likely because many do not reach a childbearing age. Given that retinoblastoma is curable, these data are concerning and mandate intervention at national and international levels. Further studies are needed to investigate factors, other than age at presentation, that may be associated with advanced disease in LMICs

Global Retinoblastoma Presentation and Analysis by National Income Level

Importance: Early diagnosis of retinoblastoma, the most common intraocular cancer, can save both a child's life and vision. However, anecdotal evidence suggests that many children across the world are diagnosed late. To our knowledge, the clinical presentation of retinoblastoma has never been assessed on a global scale. Objectives: To report the retinoblastoma stage at diagnosis in patients across the world during a single year, to investigate associations between clinical variables and national income level, and to investigate risk factors for advanced disease at diagnosis. Design, Setting, and Participants: A total of 278 retinoblastoma treatment centers were recruited from June 2017 through December 2018 to participate in a cross-sectional analysis of treatment-naive patients with retinoblastoma who were diagnosed in 2017. Main Outcomes and Measures: Age at presentation, proportion of familial history of retinoblastoma, and tumor stage and metastasis. Results: The cohort included 4351 new patients from 153 countries; the median age at diagnosis was 30.5 (interquartile range, 18.3-45.9) months, and 1976 patients (45.4) were female. Most patients (n = 3685 84.7%) were from low-and middle-income countries (LMICs). Globally, the most common indication for referral was leukocoria (n = 2638 62.8%), followed by strabismus (n = 429 10.2%) and proptosis (n = 309 7.4%). Patients from high-income countries (HICs) were diagnosed at a median age of 14.1 months, with 656 of 666 (98.5%) patients having intraocular retinoblastoma and 2 (0.3%) having metastasis. Patients from low-income countries were diagnosed at a median age of 30.5 months, with 256 of 521 (49.1%) having extraocular retinoblastoma and 94 of 498 (18.9%) having metastasis. Lower national income level was associated with older presentation age, higher proportion of locally advanced disease and distant metastasis, and smaller proportion of familial history of retinoblastoma. Advanced disease at diagnosis was more common in LMICs even after adjusting for age (odds ratio for low-income countries vs upper-middle-income countries and HICs, 17.92 95% CI, 12.94-24.80, and for lower-middle-income countries vs upper-middle-income countries and HICs, 5.74 95% CI, 4.30-7.68). Conclusions and Relevance: This study is estimated to have included more than half of all new retinoblastoma cases worldwide in 2017. Children from LMICs, where the main global retinoblastoma burden lies, presented at an older age with more advanced disease and demonstrated a smaller proportion of familial history of retinoblastoma, likely because many do not reach a childbearing age. Given that retinoblastoma is curable, these data are concerning and mandate intervention at national and international levels. Further studies are needed to investigate factors, other than age at presentation, that may be associated with advanced disease in LMICs. © 2020 American Medical Association. All rights reserved

Using the site-knockout strategy to understand the low activity of the nitrate electro-reduction reaction on Pt(111)

Nitrate and nitrite reduction reactions (NO3RR and NO2RR, respectively) are important processes in water treatment as well as model processes in surface science. The sluggish kinetics observed for NO3RR on Pt electrodes is usually explained by the difficulty in removing NOad. However, NO2RR shares this same intermediate and depicts higher activity under the same experimental conditions. Herein, we employed the site block strategy to show that the nitrate requires contiguous Pt sites to be converted into nitrite and then to NOad. Both NO3RR and NO2RR were studied on Pt(111) and Pt(111) modified with cyanide ions (Pt(111)-CN). While NO2RR depicted lower activity on Pt(111)-CN than on Pt(111), NO3RR was completely inhibited. Regardless of the presence of cyanide, the DFT-based analysis revealed that both NO3 and NO2 adsorption could occur on the bidentate form. However, after this step, extra contiguous sites should be provided to ensure NO3ad proceeds with the reduction reaction, which are not available on Pt(111)-CN. These results bring experimental evidence that nitrate to nitrite conversion is an important bottleneck in NO3RR, and the presence of NOad (produced as intermediate during the NO3RR) does not favor this step once NOad also limits the adsorption site size.Peer reviewe

Order and disorder in iron-titanium

We have studied the electronic structure of the ordered intermetallic compound Ti-Fe with CsCl structure and a corresponding hypothetical random solid solution on a bcc and CsCl lattice using comparable first-principles self-consistent calculations. The differences of the one-electron spectra en- able us to comment on the nature of bonding and the absence of disorder in this interesting system