Materials Literature
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Ab initio theoretical results are reported to determine the role of interatomic screening of the metal core hole in Mn $3s$ x-ray photoelectron spectra (XPS) of MnO. We present information that finally resolves the controversy about the relative importance of intra-atomic and interatomic effects to the XPS spectra of…
Abstract This article presents a series of nanocomposites of a polyester [poly (ethylene terephathalate), PET] with different contents of layered silicates of montmorillonite (MMt) by a controlled process, that is, controlling the way to pretreat MMt, the content of MMt, the kind of reagents used, and the way for MMt…
Abstract Maleic anhydride grafting onto polypropylene was conducted in a twin‐screw extruder according to an experimental design in which the maleic anhydride and peroxide concentrations were varied. The modified polypropylene was characterized by FTIR spectroscopy, melt‐flow index measurements, size‐exclusion chromat…
The first gas-phase ion chemistry studies of the transuranium actinides Np and Pu by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS) have been performed. Reactions of An + and AnO + (An = Th, U, Np, and Pu) with N 2 O, C 2 H 4 O (ethylene oxide), H 2 O, O 2, CO 2, NO, and CH 2 O have been studie…
The simple asymmetric tetradentate ligand 2,2':6',2' '-terpyridine-6-carboxylic acid leads to the self-assembly of the first europium nanowheel containing europium ions in two different coordination environments. Moreover the self-assembly of bis(terpyridinecarboxylate) europium species to form a hexameric wheel capab…
The adsorption of rare gases in a disordered mesoporous silica glass has been studied by means of grand canonical Monte Carlo (GCMC) simulation. A series of porous samples has been obtained by using an off-lattice 3D reconstruction method recently introduced to reproduce topological and morphological properties of cor…
The neutral oxygen vacancy in ${\mathrm{SiO}}_{2}$ is important both through its role in controlled refractive index changes and as an archetypal intrinsic defect. We have studied the very significant effects of lattice relaxation on the structure and properties of this defect in both pure and Ge-doped \ensuremath{\al…
To investigate whether diblock copolymers with substantial distributions of molecular weight and composition can self-assemble into highly regular microdomain structures, we examine the morphologies of polystyrene- b -poly(acrylic acid), diblock copolymers (PS−PAA) synthesized by controlled radical polymerization in e…
We have studied the effect of ageing within the miscibility gap on the electric, magnetic and thermodynamic properties of a non-stoichiometric Heusler Cu-Al-Mn shape-memory alloy, which undergoes a martensitic transition from a $bcc$-based ($β$-phase) towards a close-packed structure ($M$-phase). Negative magnetoresis…
Single-wall carbon nanotubes can be doped, or intercalated, with electron donors or acceptors, similar to graphite and some conjugated polymers. The resulting materials show many of the same features: enhanced electrical conductivity, conduction electron paramagnetism, partial or complete reversibility, and cyclabilit…
We discuss the important aspects of synthesis and crystal growth of MgB2 under high pressure (P) and temperature (T) in Mg-B-N system, including the optimisation of P-T conditions for reproducible crystal growth, the role of liquid phases in this process, the temperature dependence of crystal size and the effect of gr…
We have investigated the electronic structures of antiperovskite ${\mathrm{GaCMn}}_{3}$ and related Mn compounds ${\mathrm{SnCMn}}_{3},$ ${\mathrm{ZnCMn}}_{3},$ and ${\mathrm{ZnNMn}}_{3}.$ In the paramagnetic state of ${\mathrm{GaCMn}}_{3},$ the Fermi surface nesting feature along the $\ensuremath{\Gamma}R$ direction…
A systematic study on the synthesis of the Ru-1212 compound by preparing a series of samples that were annealed at increasing temperatures and then quenched has been performed. It results that the optimal temperature for the annealing lies around 1060-1065 C; a further temperature increase worsens the phase formation.…
Critical neutron scattering measurements have been performed on CsCo$_{0.83}$Mg$_{0.17}$Br$_3$, a dilute stacked triangular lattice (STL) Ising antiferromagnet (AF). A two component lineshape associated with the critical fluctuations appears at a temperature coincident with T$_{N1}$ observed in pure CsCoBr$_3$. Such s…
Upon loading of aqueous hydrogen peroxide into Ti silicalite sieve and removal of the solvent by evacuation, a thermally stable hydroperoxo species was detected by infrared spectroscopy with an OO stretch absorption at 837 cm(-1) ((18)O, 793 cm(-1)) and a broad OH band at 3400 cm(-1). The species, assigned to TiOOH (e…
Density functional theory and complete active space self-consistent field computations are applied to elucidate the singlet diradical character of square planar, diamagnetic nickel complexes that contain two bidentate ligands derived from o-catecholates, o-phenylenediamines, o-benzodithiolates, o-aminophenolates, and…
We have performed ab initio electronic structure and total-energy calculations for bcc, fcc, and hcp Al structures to study the equations of state, volume dependences of elastic constants, and relative stability diagram for these structures. A technique for elastic constant calculation in the case of initial isotropic…
The crystal and molecular structure, together with the hydrogen-bonding system in cellulose I(alpha), has been determined using atomic-resolution synchrotron and neutron diffraction data recorded from oriented fibrous samples prepared by aligning cellulose microcrystals from the cell wall of the freshwater alga Glauco…
<div class="htmlview paragraph">Gas carburizing is a surface hardening method that is used for automobile steel parts such as gears. The conventional gas carburizing(at 1223K) takes longer time. Shortening the carburizing time will contribute greatly to the energy saving and CO<sub>2</sub> reduction…
<div class="htmlview paragraph">Polypropylene is widely used for car bumpers, since some of its limitations have been overcome by means of innovative processing. Cold plasma treatment represents an efficient, clean and economic alternative to activate polymeric surfaces. The present work deals with air cold plas…