Materials Literature
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The bonding of atomic oxygen to ferrous iron was studied using the Fe(OH)2 system as a model of the ferrous iron center. All lowest triple, quintet, and septet states of OFe(OH)2 were studied at the complete active-space self-consistent-field theory level augmented by multireference second-order-perturbation theory. I…
The structure and the shape of polymer droplets of nanoscopic size on ultrathin cylindrical fibers (with diameters in the range of nanometers) is investigated by Monte Carlo simulation of a coarse-grained bead-spring type model. The interaction between atoms in the solid nanocylinder and the effective monomers is assu…
We have studied the dynamical and structural properties of dense charge stabilized colloidal suspensions by a combination of small-angle neutron scattering (SANS), 3D dynamic light scattering (3DDLS) and diffusing wave spectroscopy (DWS). SANS and 3DDLS extend static and dynamic light scattering techniques to the regi…
The shock response of the aluminum alloy 7010-T6, induced by the technique of plate impact, has been investigated as a function of orientation to the loading axis to the rolling direction. Measurements of the Hugoniot elastic limit (HEL) and spall strength show that the material is stronger in the longitudinal orienta…
A new luminescent material, Sr3Al10SiO20:Eu2+, has been synthesized. The material exhibits an emission peak at 466 nm for the (Sr0.993Eu0.007)3Al10SiO20 and a CIE chromaticity of (x=0.145, y=0.124), with relative intensity of 60% of commercial phosphor BaMgAl10O17:Eu2+ under vaccum ultraviolet excitation.
Three important frontiers of ultrafast time-resolved macromolecular crystallography are presented: extension of this technique to other biological systems; further developments in the elucidation of mechanism through the analysis of time-dependent movies to extract the underlying, time-independent, intermediate struct…
A complex Langevin framework is described for carrying out numerical simulations of coupled field equations for flow and structure of inhomogeneous polymeric fluids. The formalism permits an exact embedding of the relevant thermodynamic forces into the dynamical equations, regardless of the characteristic length scale…
We have studied details of the molecular dynamics in a series of pure polyalcohols by means of dielectric spectroscopy and H2 nuclear magnetic resonance (NMR). From glycerol to threitol, xylitol and sorbitol a systematic change in the dynamics of the primary and secondary relaxation is found. With increasing molecular…
The conduction mechanism in aluminum-doped zinc oxide has been studied. Structural investigation shows that crystallographic orientation as well as grain boundary scattering can be neglected. Based on the analysis of the Hall mobility, it has been found that scattering at neutral and ionized impurities dominates the m…
Superhigh strains of 15% for the Ni53Mn25Ga22 and 13.5% for the Ni54Mn23Ga23 with the nonmodulated martensite structure were achieved by variant reorientation. A strong magnetic anisotropy exists in the prefabricated single variant with the easy axis along the contraction [001] direction of the high-temperature cubic…
Electrically switchable photonic crystals are simply and rapidly formed by holographic polymerization-induced phase separation of liquid crystal from a monomer-liquid crystal mixture. We report the fabrication and electro-optical properties of liquid-crystal-filled polymer photonic crystals of orthorhombic F symmetry.…
We have prepared single-crystalline films of BaFeO3, which may contain high valent Fe4+ ions, on (100) SrTiO3 substrates by pulsed laser-beam deposition. The reflection high-energy electron diffraction patterns for the films apparently show a C4 symmetry operation, suggesting that the sample had a pseudocubic perovski…
Heusler alloys Co2MnX, where X is Ge or Si, are predicted by the band theory to be a half-metallic ferromagnets, i.e., metals with all conduction electrons of the same spin state. To date, Heusler alloys have been measured with spin polarizations of 50%–60%, higher than Fe (∼40%), but not a true half metal. Structural…
Nanosized Y2O3:Eu was synthesized by using a solution–combustion method. The samples were characterized by x-ray diffraction, extended x-ray absorption fine structure (EXAFS), and photoluminescence spectroscopy. Our EXAFS result showed that the local environments surrounding both Y and Eu atoms had obviously changed w…
A comprehensive study of conduction polarons in purified ${\mathrm{BaTiO}}_{3}$ crystals, containing about 100-ppm Nb as extrinsic ions, is presented. ${\mathrm{Nb}}^{5+}$ is compensated by ${\mathrm{Ti}}^{3+}$ ${(3d}^{1})$ ions, many of them isolated. Small ${\mathrm{Ti}}^{3+}$ polarons, stabilized by crystal strains…
RuHAP is a highly selective and reusable catalyst for the oxidation of a wide variety of organosilanes to the corresponding silanols in the presence of water and molecular oxygen.
We have performed the first-principles calculations on $({\mathrm{Ca}}_{2}{\mathrm{CoO}}_{3}{)}_{4}({\mathrm{CoO}}_{2}{)}_{6}$ to understand electronic structures of the misfit-layered calcium cobaltite, $({\mathrm{Ca}}_{2}{\mathrm{CoO}}_{3}{)}_{x}{\mathrm{CoO}}_{2},$ within the generalized gradient approximation. The…
GaAs thin films with embedded Mn(Ga)As magnetic nanoclusters have been synthesized by annealing (Ga, Mn)As diluted material grown by low-temperature molecular-beam epitaxy (MBE). The structural and magnetic properties of granular films prepared by using different annealing recipes have been investigated by x-ray diffr…
Density functional and quantum Monte Carlo calculations are employed to determine the effect of surface passivants on the optical gap of silicon nanoclusters. Our results show that quantum confinement is only one mechanism responsible for visible photoluminescence and that the specific surface chemistry must be taken…
We show that a modulated Gaussian beam undergoes negative refraction at the interface between a positive and negative refractive index material. While the refraction of the beam is clearly negative, the modulation interference fronts are not normal to the group velocity, and thus exhibit a sideways motion relative to…