First Principles Simulations of Boron Diffusion in Graphite

Boron strongly modifies electronic and diffusion properties of graphite. We report the first ab initio study of boron interaction with the point defects in graphite, which includes structures, thermodynamics, and diffusion. A number of possible diffusion mechanisms of boron in graphite are suggested. We conclude that boron diffuses in graphite by a kick-out mechanism. This mechanism explains the common activation energy, but large magnitude difference, for the rate of boron diffusion parallel and perpendicular to the basal plane. © 2007 The American Physical Society

African Americans\u27 Views on Access to Healthy Foods: What a Farmers\u27 Market Provides

The study reported here assessed African Americans\u27 perceptions of a local farmers\u27 market and access to healthy produce in their community. The majority of respondents were satisfied with several dimensions of the farmers\u27 market, including location, cleanliness, variety, price, and quality of produce. Comparing the farmers\u27 market to the local stores in terms of access to fresh produce, about twice the number of residents was satisfied with the farmers\u27 market than with the local stores. This study has implications for Extension in terms of promoting farmers\u27 markets in low-income minority communities

Bromination of Graphene and Graphite

We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to the graphene sheet with an extremely strong molecular dipole. The resultant Br+-Br- has an empty pz-orbital located in the graphene electronic pi-cloud. Bromination opens a small (86meV) band gap and strongly dopes the graphene. In contrast, in graphite we find Br2 is most stable parallel to the carbon layers with a slightly weaker associated charge transfer and no molecular dipole. We identify a minimum stable Br2 concentration in graphite, finding low density bromination to be endothermic. Graphene may be a useful substrate for stabilising normally unstable transient molecular states

First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special attention to the electronic and magnetic properties of these substitutional impurities and found that they can be fully understood using a simple model based on the hybridization between the states of the metal atom, particularly the d shell, and the defect levels associated with an unreconstructed D3h carbon vacancy. We identify three different regimes associated with the occupation of different carbon-metal hybridized electronic levels: (i) bonding states are completely filled for Sc and Ti, and these impurities are non-magnetic; (ii) the non-bonding d shell is partially occupied for V, Cr and Mn and, correspondingly, these impurties present large and localized spin moments; (iii) antibonding states with increasing carbon character are progressively filled for Co, Ni, the noble metals and Zn. The spin moments of these impurities oscillate between 0 and 1 Bohr magnetons and are increasingly delocalized. The substitutional Zn suffers a Jahn-Teller-like distortion from the C3v symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct position at the border between regimes (ii) and (iii) and shows a more complex behavior: while is non-magnetic at the level of GGA calculations, its spin moment can be switched on using GGA+U calculations with moderate values of the U parameter.Comment: 13 figures, 4 tables. Submitted to Phys. Rev. B on September 26th, 200

Association between the histopathologic findings of a zero-time biopsy and the donor kidney function 24 hours and a year after nephrectomy

Background: The living-donor transplantation (LDT) is essential to provide patients with chronic kidney disease (CKD) a superior quality of life and improve their lifespan. Recent investigations prove that the living donors (LD) have a risk of developing CKD, without there being a way to anticipate it. The zero-time biopsies provide valuable information that may contribute to this objective since they report histopathologic findings of subclinical chronic damage. Methods: Retrospective, observational and analytical study. The information from the medical files and pathology department of LD attended at “Dr. Miguel Silva” general hospital from January 2006 to January 2018 was analyzed. The glomerular filtrate rate was obtained 24 hours and a year after nephrectomy and was estimated based on CDK-EPI. The comparison among groups was made through Mann-Whitney testing for continuous numeric. A value of p36 years, the dropping of the GFR >43%, the GFR and the creatinine levels after 24 hours of nephrectomy were associated with a reduction of the GFR the year after nephrectomy

Pulsed thermal treatment of carbon up to 3000 °C using an atomic absorption spectrometer

An atomic absorption spectrometer unit fitted with a graphite furnace module is used to perform high temperature treatment on three carbonized polymers: polyvinyl chloride (PVC), polyvinylidene chloride (PVDC) and polyacrylonitrile (PAN). Using short pulses up to 45 s, we heat small samples to a maximum of 3000 °C. High-resolution transmission electron microscopy and X-ray diffractometry are used to track the growth of crystallites in the materials as a function of the heating temperature. We observe the well-known behaviour of large crystalline graphite growth in PVC-derived samples and the formation of curved graphitic layers in PVDC- and PAN-derived samples. This graphite furnace atomic absorption spectrometer approach is an attractive alternative to conventional laboratory-scale graphite furnaces in research of high temperature treatment of carbon and other refractory materials

Simulating radiation damage cascades in graphite

Molecular dynamics simulation is used to study radiation damage cascades in graphite. High statistical precision is obtained by sampling a wide energy range (100–2500 eV) and a large number of initial directions of the primary knock-on atom. Chemical bonding is described using the Environment Dependent Interaction Potential for carbon. Graphite is found to exhibit a radiation response distinct from metals and oxides primarily due to the absence of a thermal spike which results in point defects and disconnected regions of damage. Other unique attributes include exceedingly short cascade lifetimes and fractal-like atomic trajectories. Unusually for a solid, the binary collision approximation is useful across a wide energy range, and as a consequence residual damage is consistent with the Kinchin–Pease model. The simulations are in agreement with known experimental data and help to clarify substantial uncertainty in the literature regarding the extent of the cascade and the associated damage

Plasmonic communications : light on a wire

The emerging field of plasmonics promises the generation, processing, transmission, sensing and detection of signals at optical frequencies along metallic surfaces much smaller than the wavelengths they carry. Plasmonic technology has applications in a wide range of fields, including biophotonics, sensing, chemistry and medicine. But perhaps the area where it will have the most profound impact is in optical communications, since plasmonic waves oscillate at optical frequencies and thus can carry information at optical bandwidths

The mechanical response of glassy carbon recovered from high pressure

Glassy carbon (GC) is usually considered the prototypical super-elastic material, which can almost fully recover its shape after compression of several gigapascals (GPa). In this work, nanoindentation is used to study the mechanical response of GC, which was subjected to a range of high pressures using a diamond anvil cell (DAC). We show that GC starts to lose its elasticity after compression to 6 GPa and becomes clearly mechanically anisotropic after being compressed beyond ∼30 GPa. Molecular dynamics (MD) simulations are used to calculate Young’s modulus before and after compression. Through our experimental results and MD simulations, we show that the elasticity of GC is at a minimum around 30 GPa but recovers after compression to higher pressures along the DAC compression axis.The authors would like to acknowledge the Australian Research Council (ARC) for funding under the ARC Discovery Project Scheme (Nos. DP190101438, DP170102087, and DP140102331) and M. V. Swain for useful discussions

Platinum and palladium on carbon nanotubes:Experimental and theoretical studies

<p>Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour. (C) 2013 Elsevier B.V. All rights reserved.</p>