Materials Literature
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We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3 and cross-like pentamer clusters. The ratio of Co atoms with respect to the total…
We report here on the magnetic properties of ZnO:Mn and ZnO:Co doped nanoparticles. We have found that the ferromagnetism of ZnO:Mn can be switched on and off by consecutive low-temperature annealings in O2 and N2 respectively, while the opposite phenomenology was observed for ZnO:Co. These results suggest that differ…
Composites that show visible light transmittance, UV absorption, and moderately high refractive index, based on poly(methyl methacrylate) (PMMA) and zinc oxide (zincite, ZnO) nanoparticles, were prepared in two steps. First, surface-modified ZnO nanoparticles with 22 nm average diameter were nucleated by controlled pr…
A rainbow of possibilities: A porous polymer gel undergoes light-triggered rapid two-state switching between two arbitrary structural colors at a controlled temperature (see picture; “on”: upon UV irradiation, “off”: in the dark). This switching is attributed to a change between two volume states. As the temperature a…
We present the first demonstration of the synthesis of single-walled carbon nanotubes using gold nanoparticle catalysts with thermal chemical vapor deposition. Nanotubes were successfully grown using monodispersed gold nanoparticles prepared through a block copolymer templating technique. The nanotubes are characteriz…
Barium titanate (BaTiO 3 ) ceramics with a density of more than 98% of the theoretical value were fabricated by two-step sintering method from hydrothermally synthesized BaTiO 3 nano-particles of 100 nm. The average grain size was around 1.6 µm and the biggest one was controlled less than 3 µm. Dielectric constant ε r…
We report the development of highly versatile highly fluorescent and photostable core−shell Ag@SiO 2 nanocomposites, which allows researchers the flexibility to incorporate just about any fluorophores to the outer silica shell by two simple methods. To show the generality of the preparation technique, we have develope…
A procedure for analyzing and classifying publicly available crystal structures has been developed. It has been used to identify high-resolution protein-ligand complexes that can be assessed by reconstructing the electron density for the ligand using the deposited structure factors. The complexes have been clustered a…
The new ternary pnictides, Ti(1-delta)Mo(1+delta)Pn4 (Pn = As, Sb), were uncovered during our search for novel thermoelectric materials. Both compounds crystallize in the OsGe2 type in the monoclinic space group C2/m, with lattice dimensions of a = 10.1222(9) A, b = 3.6080(3) A, c = 8.1884(8) A, beta = 120.230(2) degr…
A novel bisphenol containing phthalazinone and perfluorobiphenyl moieties can be converted into a high-molecular-weight polyformal with a glass-transition temperature of 200 °C and excellent thermal stability.
We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe 2 Laves phase compound based on the method of augmented plane waves plus local orbital. The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume.…
Abstract Intrinsic point defect formation in a fluorine-doped synthetic silica (SiO2) glass by 60Co γ-ray irradiation was examined. The most abundantly formed defects are oxygen vacancies (Si–Si bonds). The concentrations of Si–Si bonds and interstitial oxygen molecules increase almost linearly with the γ-ray dose. Th…
Unsupported and MCM-41-supported Rh-doped FePO 4 catalysts, which are effective for the oxidative carbonylation of methane directly to methyl acetate in the presence of CO and N 2 O, have been characterized by CO TPR in combination with XPS and FTIR spectroscopy of CO chemisorption. The CO TPR studies provide further…
Lead tungstate (PbWO 4 ) single crystals have been obtained by the flux growth technique using strontium chloride (SrCl 2 ) as flux. Optimum growth conditions are described for obtaining well-faceted transparent crystals. A thermogravimetric study shows that the compound is stable in the temperature range 25−1000 °C.…
A microporous and permeable wall is important for the healing of vascular prostheses, however, the significance of its permeability to soluble substances at subcellular level has not been demonstrated. Polyester arterial prostheses were prepared in such a way that each of them contained three segments, of which at lea…
Density functional theory is used to investigate the structure and energetics of the tetrachloroplatinate anion and its hydrolysis products at several degrees of hydration, as well as those of outer dendrimer pockets hosting such species. The number of water molecules able to saturate an unprotonated outer dendrimer p…
Abstract The effect of axial ligand on the reactivity of oxomanganese(V) 5,10,15-tris(pentafluorophenyl)corrole (tpfc)MnVO had been investigated by kinetic method. It was found the reactivity of (tpfc)MnVO towards styrene could be greatly enhanced by axial coordination interaction. Catalytic experiments indicated that…
We have systematically studied the water dissociation on clean, oxygen preadsorbed and sulfur preadsorbed Mo(100), Cu(111), and Au(111) by the DFT-GGA method. The total energy change and the activation energy have been calculated for the direct, the oxygen-assisted, and the sulfur-assisted cleavage of the O−H bonds of…
In the first part of this research, a detailed experimental study was conducted for the partial oxidation of methane (POM) over La 2 O 3 . It was shown that the interactions between gas-phase and surface reactions should be considered and that the POM is a homogeneous−heterogeneous reaction. In this second part of the…
We perform first-principles calculations for the interaction of the transition metal atoms Fe, Co, and W, as well as the FeO molecule, with the boron nitride fullerene ${\mathrm{B}}_{36}{\mathrm{N}}_{36}$. The stable structure of the atom-fullerene complexes may have the dopant atom either at the center of the cage or…