Materials Literature
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Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states…
Many efficient adsorbents and sensors based on graphene and functionalized graphene have been constructed for the removal and detection of environmental pollutants due to its unique physicochemical properties. In this article, recent research achievements are reviewed on the application of graphene-based materials in…
A supramolecular species composed of a pair of nonequivalent Dy(III)-radical complexes exhibits single-molecule magnet (SMM) properties. The weak effective antiferromagnetic coupling between the Dy(III) ions can be compensated by application of a small (700 Oe) dc field, revealing the relaxation mode of the two distin…
The recently published Parametric Method number 7, PM7, is the first semiempirical method to be successfully tested by modeling crystal structures and heats of formation of solids. PM7 is thus also capable of producing results of useful accuracy for materials science, and constitutes a great improvement over its prede…
Mimicking nature: The reversible formation of self-assembled nanostructures of selenium-containing peptides can be controlled by redox triggers (see scheme, VC = vitamin C). As a consequence, the catalytic activity of these peptides is switchable. These results should lead to the development of nature-mimicking smart…
A computational model for the simulation of a double band collector-generator experiment is applied to the situation where two electrochemical reactions occur concurrently. It is shown that chronoamperometric measurements can be used to take advantage of differences in diffusion coefficients to measure the concentrati…
Abstract We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of the density functional theory. We calculate the binding energies of the…
We report the synthesis and characterization of a bulk diluted magnetic semiconductor (La1-xBax)(Zn1-xMnx)AsO (0 <= x <= 0.2) with a layered crystal structure identical to that of the "1111" FeAs superconductors. No ferromagnetic order occurs for (Zn,Mn) substitution in the parent compound LaZnAsO without charge dopin…
Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most stable surface facet (100) of the homogeneous disordered body-centred cubic iron-ch…
Microscopy of polymer electrolyte membranes that have undergone operation under fuel cell conditions, have revealed a well defined band of platinum in the membrane. Here, we propose a physics based model that captures the mechanism of platinum precipitation in the polymer electrolyte membrane. While platinum is observ…
Water management in a hydrogen polymer electrolyte membrane (PEM) fuel cell is critical for performance. The impact of thermal conductivity and water vapor diffusion coefficients in a gas diffusion layer (GDL) has been studied by a mathematical model. The fraction of product water that is removed in the vapour phase t…
Defects play significant roles in properties of graphene and related device performances. Most studies of defects in graphene focus on their influences on electronic or luminescent optical properties, while controlling infrared optoelectronic performance of graphene by defect engineering remains a challenge. In the me…
Although the magnetoelectric effects - the mutual control of electric polarization by magnetic fields and magnetism by electric fields, have been intensively studied in a large number of inorganic compounds and heterostructures, they have been rarely observed in organic materials. Here we demonstrate magnetoelectric c…
We theoretically study the acoustic phonon limited mobility in $n$-doped two-dimensional MoS${}_{2}$ for temperatures $T<100$ K and high carrier densities using the Boltzmann equation and first-principles calculations of the acoustic electron-phonon (el-ph) interaction. In combination with a continuum elastic model…
To probe metal particle/reducible oxide interactions density functional theory based ab initio molecular dynamics studies were performed on a prototypical metal cluster (Au20) supported on reducible oxides (rutile TiO2(110)) to implicitly account for finite temperature effects and the role of excess surface charge in…
ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTThe Sol–Gel Route to Advanced Silica-Based Materials and Recent ApplicationsRosaria Ciriminna†, Alexandra Fidalgo‡, Valerica Pandarus§, François Béland§, Laura M. Ilharco*‡, and Mario Pagliaro*†View Author Information† Istituto per lo Studio dei Materiali Nanostrutturati, CNR…
A declining pipeline of clinically useful antibiotics has made it imperative to develop more effective antimicrobial therapies, particularly against difficult-to-treat Gram-negative pathogens. Silver has been used as an antimicrobial since antiquity, yet its mechanism of action remains unclear. We show that silver dis…
This century has witnessed remarkable achievements in green technology in material science through the development of natural fiber reinforced composites. The development of high-performance engineering products made from natural resources is increasing worldwide day by day. There is increasing interest in materials d…
International audience
Runway rubber removal is a maintenance function employed to ensure safe landing areas for aviation operations. Rubber deposits accumulate on runway areas where aircraft tires touch down and braking occurs. This tire rubber build up occludes pavement microtexture and macrotexture, causing a significant loss in availabl…