Materials Literature
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Spin-polarized density functional calculations are carried out on Er and Er-oxygen defects in crystalline Si. We find that the interstitial site is favored but the diffusion barrier of ${\mathrm{Er}}_{i}$ is only 1.9 eV, and inevitably ${\mathrm{Er}}_{i}$ forms complexes with impurities and intrinsic defects following…
We describe the development of a combined molecular dynamics (CoMoD) method designed to replace classical molecular dynamics in order to accelerate the computation of displacement cascades with energies in the 70--100 keV range. The method involves two steps. The ballistic phase of the cascade is first calculated usin…
For a twinned face-centered-cubic crystal, the energy barrier for two-dimensional nucleation on a concave trough (or a re-entrant edge) and that for a layer advancing across a convex ridge were calculated. The former was obtained by analyzing the line tension of the trough. The results show that their energy barriers…
A combined molecular dynamics method is proposed to accelerate the computation of displacement cascades in nuclear glass arising from recoil nuclei in the 70--100 keV energy range. The method combines two types of molecular dynamics calculations: classical MD with standard empirical potentials and a simplified form wi…
The electron density and atomic displacements in the perovskite SrTiO(3) have been studied using extensive and accurate gamma-ray diffraction data (lambda = 0.0392 A) at room temperature. The six strongest low-order structure factors have been determined under extinction-free conditions. Gram-Charlier series expansion…
We have performed classical molecular dynamics on different kinds of carbon nanotubes in order to examine their response to self-irradiation nearly parallel to the tube axis. We have found that the critical angle for channeling decays as a power law. Following the energy loss along the projectile path, we have determi…
We investigate the nonlinear optical (NLO) polarizations for various geometric arrangements of the dipolar chromophores in a calix[n]arene geometry. The interactions were studied by using (HF)3 as model compounds both in parallel and frustrated orientations. The interdipolar angle between the monomer molecules is vari…
The lasing characteristics of highly disordered ZnO thin films deposited on SiO2∕Si substrates with and without a MgO buffer layer have been investigated. We observed that the emission spectra of the ZnO epilayers with and without a MgO buffer are associated with the radiative recombination of free-exciton (∼380nm) an…
The crossover from low to high carrier densities in a many-polaron system is studied in the framework of the one-dimensional spinless Holstein model, using unbiased numerical methods. Combining a novel quantum Monte Carlo approach and exact diagonalization, accurate results for the single-particle spectrum and the ele…
Abstract Summary: The hydrodynamic radius of PAMAM dendrimers as a function of molar mass is investigated by diffusion NMR. As a characteristic length, the hydrodynamic radius is calculated by Stokes‐Einstein equation. Poly(amidoamine) (PAMAM) dendrimers of generations 0 to 7 of two different terminal groups (NH 2 , C…
Abstract Poly(ether nitrile) and poly(ether nitrile sulfone) copolymers with pendant methyl groups were prepared by the nucleophilic substitution reaction of 2,6′‐dichlorobenzonitrile with methyl hydroquinone and with varying mole proportions of methyl hydroquinone and 4,4′‐dihydroxydiphenylsulfone using N ‐methyl pyr…
ADVERTISEMENT RETURN TO ISSUEPREVCommunication to the...Communication to the EditorNEXTPreparation of Hyperbranched Aliphatic Polyester Derived from Functionalized 1,4-Dioxan-2-oneXiang-hua Yu, Jun Feng, and Ren-xi ZhuoView Author Information School of Material Science and Engineering, Wuhan Institute of Chemical Tech…
We report on the synthesis and characterization of a series of asymmetrically functionalized amphiphilic polymers with alternating pi-donor units (e.g., substituted benzene) and pi-acceptor units (e.g., pyridine) along the polymer backbone. The purpose of our present work involves incorporation of functional groups al…
The semiconducting film based on bis(o-diiminobenzosemiquinonate) nickel(II) complex showed uniaxial orientation structure along the normal to the substrate and good p-type metal-organic thin-film transistor (MOTFT) character.
According to the theory of light scattering by small randomly oriented particles, the depolarized ratio of the scattered intensities, I(vh)/I(vv), cannot exceed 1/3. Here we show that this conclusion does not hold for nonspherical plasmon resonant metal particles. Our analysis is based on the Rayleigh approximation an…
A new series of oxovanadium(IV)-lanthanide(III) heteronuclear complexes [Yb(H2O)8]2[(VO)2(TTHA)](3)21 H2O (1), {[Ho(H2O)7(VO)2(TTHA)][(VO)2(TTHA)](0.5)} 8.5 H2O (2), {[Gd(H2O)7(VO)2(TTHA)][(VO)2(TTHA)](0.5)}8.5 H2O (3), {[Eu(H2O)7][(VO)2(TTHA)](1.5)} 10.5 H2O (4), and [Pr2(H2O)6(SO4)2][(VO)2(TTHA)] (5) (H6TTHA=triethy…
Formation of well-aligned and single-crystalline ZnGa(2)O(4) nanowires on sapphire (0001) substrates has been achieved via annealing of the Ga(2)O(3)/ZnO core-shell nanowires. Ga(2)O(3)/ZnO core-shell nanowires were prepared using a two-step method. The thickness of the original ZnO shell and the thermal budget of the…
A new way to analyze supramolecular dendritic architectures is reported by making use of (13)C NMR and (31)P NMR. Two ethylene glycol guest molecules have been synthesized containing a (13)C labeled carboxylic acid headgroup (2) and a phosphonic acid headgroup (3). The binding of these guests to urea-adamantyl modifie…
We report on the crystallization of amorphous indium zinc oxide (a-IZO) with stoichiometry of In2Zn0.38O3.38 (In2O3–10 wt % ZnO) thin films deposited by dc magnetron sputtering. Transmission electron microscopy and glancing incidence x-ray diffraction were used to show that, when annealed in air at 500 °C, the product…
Metal core/carbon sheath nanocables were fabricated by the solid-state pyrolysis of iron phthalocyanine. The nanocables (see TEM image) are long and consist of a single-crystal iron carbide core and graphitic carbon sheath. By choosing different metal phthalocyanines and different pyrolysis procedures, bulk carbon nan…