Materials Literature
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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…
Silicon-rich silicon oxide thin films have been prepared by thermal evaporation of silicon monoxide in vacuum. The SiOx film composition (1.1⩽ x ⩽1.7) has been controlled by varying the deposition rate and residual pressure in the chamber. Long time stability of all films has been ensured by a postdeposition annealing…
A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred bindi…
It is shown that the superconformal filling (SCF) efficiency ($ε_{SCF}$) of nano-scale cavities can be rationalized in terms of relevant physical and geometric parameters. Based on extensive numerical simulations and using the dynamic scaling theory of interface growth, it is concluded that the relevant quantity for t…
Large-area nickel antidot arrays with a density up to 1010/cm2 have been fabricated by depositing nickel onto anodic aluminum oxide membranes that contain lattices of nanopores. Electron microscopy images show a high degree of order of the antidot arrays. Various sizes and shapes of the antidots were observed with inc…
The NaNO2 nanocomposite ferroelectric material in porous glass was studied by neutron diffraction. For the first time, the details of the crystal structure including positions and anisotropic thermal parameters were determined for the solid material, embedded in a porous matrix, in ferro- and paraelectric phases. It i…
A coarse-grained bead spring model of short polymer chains is studied by constant pressure molecular dynamics (MD) simulations. Due to two competing length scales for the length of effective bonds and the energetically preferred distance between nonbonded beads, one observes a glass transition when dense melts are coo…
Palladium nanoparticles covered with liquid-crystal molecules were prepared by UV irradiation of an alcohol solution of palladium(II) acetate in the presence of liquid-crystal molecules. The prepared Pd nanoparticles have an average diameter of 2.5 nm. A twisted nematic (TN) liquid-crystal device (LCD) was fabricated…
Multiwalled carbon nanotubes (MWNT) reinforced epoxy composite thin films were prepared by a microfabrication process and their elastic modulus was determined using a shaft-loaded blister test and linear and nonlinear elasticity models. Compared to net resin thin films, a 20% increase in elastic modulus was seen when…
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Crystallization from oriented hexagonal-packed cylinder (hex) and gyroid (gyr) melt phases in an asymmetric poly(ethylene oxide)- b -poly(isoprene) diblock copolymer is investigated by small-angle X-ray scattering with simultaneous rheology. Crystallization from a shear-oriented hex phase leads to crystalline lamellar…
The bond dissociation energies of CuNO(+), Cu(NO)(2)(+), and CuAr(+) are determined by means of guided ion beam mass spectrometry and quantum chemical calculations. From the experiment, the values D(0)(Cu(+)-NO) = 1.13 +/- 0.05, D(0)(ONCu(+)-NO) = 1.12 +/- 0.06, D(0)(Cu(+)-Ar) = 0.50 +/- 0.07, and D(0)(Cu(+)-Xe) = 1.0…
The compounds RbLnSe(2) (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Ho, Er, Lu) have been synthesized by means of the reactive flux method at 1173 K. These isostructural compounds, which have the alpha-NaFeO(2) structure type, crystallize with three formula units in space group D(3d)(5)-R(-)3m of the trigonal system in cells at…
In an initial attempt to understand the structural organization of Bombyx mori silk fibroin stored in the silk gland using several solid-state NMR techniques, we recently reported the conformation of the crystalline form of silk I (The unprocessed conformation of the silk fibroin before spinning in the solid state) as…
We study the time evolution of damage in a fiber bundle model in which the range of interaction of fibers varies through an adjustable stress transfer function recently introduced. We find that the lifetime of the material exhibits a crossover from mean field to short range behavior as in the static case. Numerical ca…