88 research outputs found
Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in
either the cubic system (space group P4332) with partial Fe vacancy disorder or
in the tetragonal system (space group P41212) with full site ordering and
c/a\approx 3. Using a supercell of the cubic structure, we obtain the spectrum
of energies of all the ordered configurations which contribute to the partially
disordered P4332 cubic structure. Our results show that the configuration with
space group P41212 is indeed much more stable than the others, and that this
stability arises from a favourable electrostatic contribution, as this
configuration exhibits the maximum possible homogeneity in the distribution of
iron cations and vacancies. Maghemite is therefore expected to be fully ordered
in equilibrium, and deviations from this behaviour should be associated with
metastable growth, extended anti-site defects and surface effects in the case
of small nanoparticles. The confirmation of the ordered tetragonal structure
allows us to investigate the electronic structure of the material using density
functional theory (DFT) calculations. The inclusion of a Hubbard (DFT+U)
correction allows the calculation of a band gap in good agreement with
experiment. The value of the gap is dependent on the electron spin, which is
the basis for the spin-filtering properties of maghemite.Comment: 19 pages, 2 tables, 5 figures. To appear in the Journal of Physics -
Condensed Matter (2010)
Magnesia-Based Cements: A Journey of 150 Years, and Cements for the Future?
This review examines the detailed chemical insights that have been generated through 150 years of work worldwide on magnesium-based inorganic cements, with a focus on both scientific and patent literature. Magnesium carbonate, phosphate, silicate-hydrate, and oxysalt (both chloride and sulfate) cements are all assessed. Many such cements are ideally suited to specialist applications in precast construction, road repair, and other fields including nuclear waste immobilization. The majority of MgO-based cements are more costly to produce than Portland cement because of the relatively high cost of reactive sources of MgO and do not have a sufficiently high internal pH to passivate mild steel reinforcing bars. This precludes MgO-based cements from providing a large-scale replacement for Portland cement in the production of steel-reinforced concretes for civil engineering applications, despite the potential for CO2 emissions reductions offered by some such systems. Nonetheless, in uses that do not require steel reinforcement, and in locations where the MgO can be sourced at a competitive price, a detailed understanding of these systems enables their specification, design, and selection as advanced engineering materials with a strongly defined chemical basis
Nuclear Magnetic Resonance Investigation of the Metal-to-Semiconductor Transition in Crystalline CdO
Preventing Staphylococcus aureus Sepsis through the Inhibition of Its Agglutination in Blood
Staphylococcus aureus infection is a frequent cause of sepsis in humans, a disease associated with high mortality and without specific intervention. When suspended in human or animal plasma, staphylococci are known to agglutinate, however the bacterial factors responsible for agglutination and their possible contribution to disease pathogenesis have not yet been revealed. Using a mouse model for S. aureus sepsis, we report here that staphylococcal agglutination in blood was associated with a lethal outcome of this disease. Three secreted products of staphylococci - coagulase (Coa), von Willebrand factor binding protein (vWbp) and clumping factor (ClfA) – were required for agglutination. Coa and vWbp activate prothrombin to cleave fibrinogen, whereas ClfA allowed staphylococci to associate with the resulting fibrin cables. All three virulence genes promoted the formation of thromboembolic lesions in heart tissues. S. aureus agglutination could be disrupted and the lethal outcome of sepsis could be prevented by combining dabigatran-etexilate treatment, which blocked Coa and vWbp activity, with antibodies specific for ClfA. Together these results suggest that the combined administration of direct thrombin inhibitors and ClfA-antibodies that block S. aureus agglutination with fibrin may be useful for the prevention of staphylococcal sepsis in humans
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