Materials Literature
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Results for the binding of carbon monoxide and oxygen along with the oxidation of CO in the presence of atomic Au(-) have been obtained utilizing a fast-flow reactor mass spectrometer. In addition, density functional calculations have been performed to explain the experimental findings. It was observed that upon oxyge…
Reactions between K(3)[M(CN)(6)] and [Mn(5-Brsalen)(H(2)O)(2)](+) (5-Brsalen = N,N'-ethylenebis(5-bromosalicylidene)aminato dianion) in a mixture of methanol and water afford the compounds K[(5-Brsalen)(2)(H(2)O)(2)Mn(2)M(CN)(6)].2H(2)O, with M = Cr (1) or Fe (2). The two compounds are isostructural, each containing a…
Experimental and computational studies were performed to understand the electronic structure of ternary perovskites (ASnO(3), A = Ca, Sr, Ba, Cd), pyrochlores (RE(2)Sn(2)O(7), RE = Y, La, Lu; Cd(2)Sb(2)O(7)), and defect pyrochlore oxides (Ag(2)Sb(2)O(6)) containing the main group ions Sn(4+) and Sb(5+). In all compoun…
We report equilibrium geometric structures of ${\mathrm{CuO}}_{2},$ ${\mathrm{CuO}}_{3},$ ${\mathrm{CuO}}_{6},$ and ${\mathrm{CuO}}_{6}^{\ensuremath{-}1}$ clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to de…
Abstract Film formation from an aqueous polytetrafluoroethylene (p‐TFE) latex dispersion on glass tissues was studied. The p‐TFE particles were of globular shape, had a diameter of 220 ± 20 nm, and were of high crystallinity (∼ 100%). The melting point of the material was 332°C. For the study of the film formation, st…
Abstract Dynamically cured polypropylene (PP)/epoxy blends compatibilized with maleic anhydride grafted PP were prepared by the curing of an epoxy resin during melt mixing with molten PP. The morphology and crystallization behavior of dynamically cured PP/epoxy blends were studied with scanning electron microscopy, di…
Photoluminescence (PL) from SiOx (0<x<2) thin films, prepared by evaporation of SiO powder onto the Si(100) substrate followed by thermal annealing, was investigated for various film thickness and annealing temperatures. For the film thickness ranging from 120 to 700 nm and annealing at 1100 °C for 30 min in nitrogen,…
We present an analytical response theory formulation for the dependence of the nuclear magnetic resonance shielding tensor of molecules on the external magnetic field. First-principles calculations for ${}^{59}\mathrm{Co}$ in $\mathrm{Co}(\mathrm{acetylacetonate}{)}_{3}$ and $\mathrm{Co}({\mathrm{NH}}_{3}{)}_{6}^{3+}$…
The equilibrium water contact angles of vertically aligned nanorod Si films were measured by the sessile drop method. For as-deposited hydrophilic films, there was a contact angle transition from a rough surface to a 'hemi-wicking' porous surface at normal film thickness d = 500 nm; while for the HF treated hydrophobi…
The electronic states and transport properties of double-wall carbon nanotubes without impurities are studied in a systematic manner. It is revealed that scattering in the bulk is negligible and the number of channels determines the average conductance. In the case of general incommensurate tubes, separation of degene…
Abstract Rubber‐based nanocomposites were prepared with octadecyl amine modified sodium montmorillonite clay and styrene–butadiene rubber with different styrene contents (15, 23, and 40%). The solvent used to prepare the nanocomposites, the cure conditions, and the cure system were also varied to determine their effec…
A deposited drop of bovine serum albumin salt solution experiences both gelation and fracturation during evaporation. The cracks appearing at the edge of the gelling drop are regularly spaced, due to the competition between the evaporation-induced and relaxation-induced stress evolution. Subsequently, the mean crack s…
A three-step route has been developed for the synthesis of a new oxygen-ordered double perovskite, BaYMn2O5.5 or Ba2Y2Mn4O11. (i) The A-site cation ordered perovskite, BaYMn2O5+d, is first synthesized at d ~ 0 by an oxygen-getter-controlled low-O2-pressure encapsulation technique utilizing FeO as the getter for excess…
We study the multi-exciton optical spectrum of vertically coupled GaN/AlN quantum dots with a realistic three-dimensional direct-diagonalization approach for the description of few-particle Coulomb-correlated states. We present a detailed analysis of the fundamental properties of few-particle/exciton interactions pecu…
8K superconductivity was observed in the metal rich Li-Pd-B ternary system. Structural, microstructural, electrical and magnetic investigations for various compositions proved that Li2Pd3B compound, which has a cubic structure composed of distorted Pd6B octahedrons, is responsible for the superconductivity. This is th…
Quasi-single crystals (up to 2x2x1 mm3) of Na0.35CoO2.1.3H2O-superconductor have been grown. Magnetization M(H, T) and M(T, H) curves with magnetic field approximately parallel and perpendicular to c-axis indicates on large anisotropy, comparable with Bi-based high-temperature superconducting (HTS) phases.
Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV-irradiation in a transparent oxide, 12CaO.7Al2O3, found by Hayashi et al. The charge transport associated with p…
The 2-D electron system (2DES) in Si metal-oxide field-effect transistors (MOSFETS) consists of two distinct electron fluids interacting with each other. We calculate the total energy as a function of the density $n$, and the spin polarization $ζ$ in the strongly-correlated low-density regime, using a classical mappin…
Density-functional calculations are used to clarify the role of an ultrathin LiF layer on Al electrodes used in molecular electronics. The LiF layer creates a sharp density of states (DOS), as in a scanning-tunneling microscope (STM) tip. The sharp DOS, coupled with the DOS of the molecule leads to negative differenti…
The stress-strain relations and the yield behavior of model glass (a 80:20 binary Lennard-Jones mixture) is studied by means of MD simulations. First, a thorough analysis of the static yield stress is presented via simulations under imposed stress. Furthermore, using steady shear simulations, the effect of physical ag…