Spin Orbit Effects in the Electronic Transport Properties of Adsorbed Graphene Nanoribbons

Graphene has received great attention due to its exceptional properties, which include corners with zero effective mass, extremely large mobilities, this could render it the new template for the next generation of electronic devices. Furthermore it has weak spin orbit interaction because of the low atomic number of carbon atom in turn results in long spin coherence lengths. Therefore, graphene is also a promising material for future applications in spintronic devices - the use of electronic spin degrees of freedom instead of the electron charge. Graphene can be engineered to form a number of different structures. In particular, by appropriately cutting it one can obtain 1-D system -with only a few nanometers in width - known as graphene nanoribbon, which strongly owe their properties to the width of the ribbons and to the atomic structure along the edges. Those GNR-based systems have been shown to have great potential applications specially as connectors for integrated circuits. Impurities and defects might play an important role to the coherence of these systems. In particular, the presence of transition metal atoms can lead to significant spin-flip processes of conduction electrons. Understanding this effect is of utmost importance for spintronics applied design. In this work, we focus on electronic transport properties of armchair graphene nanoribbons with adsorbed transition metal atoms as impurities and taking into account the spin-orbit effect. Our calculations were performed using a combination of density functional theory and non-equilibrium Greens functions. Also, employing a recursive method we consider a large number of impurities randomly distributed along the nanoribbon in order to infer, for different concentrations of defects, the spin-coherence length

Study of the Influence of Localized Vibrational Modes in Charge Transport Properties at Nanoscale Systems.

In molecular and atomic devices the interaction between electrons and ionic vibrations has an important role in electronic transport. The electron-phonon coupling can cause the loss of the electron's phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. From the technological viewpoint phonons might restrict the efficiency of electronic devices by energy dissipation, causing heating, power loss and instability. The state of the art in electron transport calculations consists in combining ab initio calculations via Density Functional Theory (DFT) with Non-Equilibrium Green's Function formalism (NEGF). In order to include electron-phonon interactions, one needs in principle to include a self-energy scattering term in the open system Hamiltonian which takes into account the effect of the phonons over the electrons and vice versa. Nevertheless this term could be obtained approximately by perturbative methods. In the First Born Approximation one considers only the first order terms of the electronic Green's function expansion. In the Self-Consistent Born Approximation, the interaction self-energy is calculated with the perturbed electronic Green's function in a self-consistent way. In this work we describe how to incorporate the electron-phonon interaction to the SMEAGOL program (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes), an ab initio code for electronic transport based on the combination of DFT + NEGF. This provides a tool for calculating the transport properties of materials' specific system, particularly in molecular electronics. Preliminary results will be presented, showing the effects produced by considering the electron-phonon interaction in nanoscale devices

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this assumption can not be made. We show that the dissociative adsorption of methanethiol and benzene-1,4-dithiol molecules on a flat Au(111) surface is energetically unfavorable and that the activation barrier for this reaction is as high as 1 eV. For the molecule in the junction, our results show, for all electrode geometries studied, that the thiol junctions are energetically more stable than their thiolate counterparts. Due to the fact that density functional theory (DFT) within the local density approximation (LDA) underestimates the energy difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital by several electron-volts, and that it does not capture the renormalization of the energy levels due to the image charge effect, the conductance of the Au-benzene-1,4-dithiol-Au junctions is overestimated. After taking into account corrections due to image charge effects by means of constrained-DFT calculations and electrostatic classical models, we apply a scissor operator to correct the DFT energy levels positions, and calculate the transport properties of the thiol and thiolate molecular junctions as a function of the electrodes separation.Comment: 14 pages, 13 figures, to appear in Nanoscal

Atomistic Study of Water Confined in Silica.

In this work, we have used a combined of atomistic simulation methods to explore the effects of confinement of water molecules between silica surfaces. Firstly, the mechanical properties of water severe confined (~3A) between two silica alpha-quartz was determined based on first principles calculations within the density functional theory (DFT). Simulated annealing methods were employed due to the complex potential energry surface, and the difficulties to avoid local minima. Our results suggest that much of the stiffness of the material (46%) remains, even after the insertion of a water monolayer in the silica. Secondly, in order to access typical time scales for confined systems, classical molecular dynamics was used to determine the dynamical properties of water confined in silica cylindrical pores, with diameters varying from 10 to 40A. in this case we have varied the passivation of the silica surface, from 13% to 100% of SiOH, and the other terminations being SiOH2 and SiOH3, the distribution of the different terminations was obtained with a Monte Carlo simulation. The simulations indicates a lowering of the diffusion coefficientes as the diameter decreases, due to the structuration of hydrogen bonds of water molecules; we have also obtained the density profiles of the confined water and the interfacial tension

Electronic Structure Calculations in a 2D SixGe1-x Alloy Under an Applied Electric Field.

The recent advances and promises in nanoscience and nanotechnology have been focused on hexagonal materials, mainly on carbon-based nanostructures. Recently, new candidates have been raised, where the greatest efforts are devoted to a new hexagonal and buckled material made of silicon, named Silicene. This new material presents an energy gap due to spin-orbit interaction of approximately 1.5 meV, where the measurement of quantum spin Hall effect(QSHE) can be made experimentally. Some investigations also show that the QSHE in 2D low-buckled hexagonal structures of\ud germanium is present. Since the similarities, and at the same time the differences,\ud between Si and Ge, over the years, have motivated a lot of investigations in these\ud materials. In this work we performed systematic investigations on the electronic\ud structure and band topology in both ordered and disordered SixGe1-x alloys monolayer\ud with 2D honeycomb geometry by first-principles calculations. We show that\ud an applied electric field can tune the gap size for both alloys. However, as a function\ud of electric field, the disordered alloy presents a W-shaped behavior, similarly to the\ud pure Si or Ge, whereas for the ordered alloy a V-shaped behavior is observed.CAPESCNPqFAPES

Impact of COVID-19 on cardiovascular testing in the United States versus the rest of the world

Objectives: This study sought to quantify and compare the decline in volumes of cardiovascular procedures between the United States and non-US institutions during the early phase of the coronavirus disease-2019 (COVID-19) pandemic. Background: The COVID-19 pandemic has disrupted the care of many non-COVID-19 illnesses. Reductions in diagnostic cardiovascular testing around the world have led to concerns over the implications of reduced testing for cardiovascular disease (CVD) morbidity and mortality. Methods: Data were submitted to the INCAPS-COVID (International Atomic Energy Agency Non-Invasive Cardiology Protocols Study of COVID-19), a multinational registry comprising 909 institutions in 108 countries (including 155 facilities in 40 U.S. states), assessing the impact of the COVID-19 pandemic on volumes of diagnostic cardiovascular procedures. Data were obtained for April 2020 and compared with volumes of baseline procedures from March 2019. We compared laboratory characteristics, practices, and procedure volumes between U.S. and non-U.S. facilities and between U.S. geographic regions and identified factors associated with volume reduction in the United States. Results: Reductions in the volumes of procedures in the United States were similar to those in non-U.S. facilities (68% vs. 63%, respectively; p = 0.237), although U.S. facilities reported greater reductions in invasive coronary angiography (69% vs. 53%, respectively; p < 0.001). Significantly more U.S. facilities reported increased use of telehealth and patient screening measures than non-U.S. facilities, such as temperature checks, symptom screenings, and COVID-19 testing. Reductions in volumes of procedures differed between U.S. regions, with larger declines observed in the Northeast (76%) and Midwest (74%) than in the South (62%) and West (44%). Prevalence of COVID-19, staff redeployments, outpatient centers, and urban centers were associated with greater reductions in volume in U.S. facilities in a multivariable analysis. Conclusions: We observed marked reductions in U.S. cardiovascular testing in the early phase of the pandemic and significant variability between U.S. regions. The association between reductions of volumes and COVID-19 prevalence in the United States highlighted the need for proactive efforts to maintain access to cardiovascular testing in areas most affected by outbreaks of COVID-19 infection

Estudos teóricos sobre formação de padrões espaciais : anéis de liesegang

Orientador: Jose Inacio Cotrim VasconcellosDissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb WataghinResumo: Neste trabalho, estudamos o processo da formação de padrões espaciais como soluções de equação não-lineares, e, no caso, especificamente, as estruturas conhecidas como, Aneis de Liesegang. Em tal sistema os padrões são formados pela prescipitação descontinua do produto de uma reação química. Para sua descrição, utilizamos um conjunto de equações diferenciais do tipo reação-difusão, onde os termos não-lineares da reação química são substituidos por expressões que representem a precipitação. Para tanto, utilizamos equações fenomenologicas derivadas dos modelos clássicos para transições de primeira ordem. Após a escolha deste sistema, analisamos como suas soluções são afetadas pela variação das concentrações iniciais dos reagentes. O modelo foi aplicado para a prescipitação do iodeto de chumbo (PbI2), compreendendo três tipos de cálculos. No primeiro a concentração inicial do I- é fixada e variamos a do Pb2+ desde regiões onde não há formação de Aneis até aquela em que se forma um Anel, obtendo as concentrações [Pb2+]c onde as soluções mudam de comportamento. Repetindo o cálculo para valores distintos de [I-]. construimos uma. curva com os pontos ([I- ],[Pb2+]). Para os outros dois tipos de cálculos definimos a dif'erença D =[I-]/2-[Pb2+] e a razão S+1= [Pb2+][I-]2/Kpe, onde Kpe é o produto de solubilidade e as concentrações são as iniciais. Num dos cálculos, mantivemos D constante e variamos S+1, enquanto, no outro, o oposto é feito. Com este procedimento, mostramos, pela primeira vez. que um modelo como o descrito acima é capaz de reproduzir qualitativamente resultados experimentaisAbstract: We study in the present work the formation of spatial patterns as particular solutions of non-linear equations. We are interested in the specific process known as Liesegang Rings. In this system the patterns are formed by the discontinuos precipitation of a chemical reaction product. In order to model it, a system of reaction-diffusion differential equations is used, where terms describing the precipitation are used in place of the reactions terms. The precipitation is described via a first-order phase-transition classical theory equations. We are interested in the behavior of the solutions when we vary the initial concentrations of the reagents. Using the salt lead iodate (PbI2), we performed three types of calculations. In the first one, we fix the I - initial concentration and vary the Pb2+ one from regions where no rings are formed to regions where just one ring appears. We obtain in this way the concentration [Pb2+]c responsible for the change in the solution behavior. Repeating this procedure for different I - initial concentrations we build a curve for the points C[I-].[Pb2+]c). The difference D =[I-]/2-[Pb2+) and the quotient S+1=[Pb2+][I-]2/Kps, where Kps is the solubility product and all are initial, concentrations are defined for the last two numerical simulation. In the first one D is kept constant and S+1 is varied the opposit procedure being done in the other calculation. Therefore, we shown, for the first time, that a model like ours can provide results agreement at least qualitatively, with the experimental onesMestradoFísicaMestre em Físic

Adiabatic intramolecular movements for water systems

An effective treatment of the intramolecular degrees of freedom is presented for water, where these modes are decoupled from the intermolecular ones, ""adiabatically"" allowing these coordinates to be positioned at their local minimum of the potential energy surface. We perform ab initio Monte Carlo simulations with the configurational energies obtained via density functional theory. We study a water dimer as a prototype system, and even in this simple case the intramolecular relaxations are very important to properly describe properties such as the dipole moment. We show that rigid simulations do not correctly sample the phase space, resulting in an average dipole moment smaller than the one obtained with the adiabatic model, which is closer to the experimental result. (c) 2008 American Institute of Physics

Computer simulations of copper and gold nanowires and single-wall nanowires

Copper and gold nanowires under tension evolve to form linear atomic chains (LACs), and the study and understanding of this evolution is an important subject for the development of nanocontacts. Here we study the differences and similarities between copper and gold nanowires (NWs) under stress along the [111] crystallographic direction until their rupture using tight-binding molecular dynamics. In both metals, the first significant rearrangement occurs due to one inside atom that goes to the NW` surface. In an attempt to better understand this effect, for both metals we also consider hollow NW`s where the inside atoms were excluded after the initial relaxation to create single-wall NW`s (SWNWs). The dynamical evolution of these SWNWs provides insight on the formation of the constriction that evolves to form LACs. Studying the calculated forces supported by the NW`s we show that SWNWs can sustain larger forces before the first major rearrangement in the copper and gold when compared to the original NW`s.FAPESPFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)CNPqCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)CAPE

Amorphous HfO(2) and Hf(1-x)Si(x)O via a melt-and-quench scheme using ab initio molecular dynamics

We have performed ab initio molecular dynamics simulations to generate an atomic structure model of amorphous hafnium oxide (a-HfO(2)) via a melt-and-quench scheme. This structure is analyzed via bond-angle and partial pair distribution functions. These results give a Hf-O average nearest-neighbor distance of 2.2 angstrom, which should be compared to the bulk value, which ranges from 1.96 to 2.54 angstrom. We have also investigated the neutral O vacancy and a substitutional Si impurity for various sites, as well as the amorphous phase of Hf(1-x)Si(x)O(2) for x=0.25, 0375, and 0.5