Materials Literature
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A molybdenum chloromethoxide was prepared by reaction of MoCl 5 with methanol. By water addition, a sol was obtained that was stable on a month time scale. The sols were characterized by UV−vis and Raman spectroscopy, showing that upon water addition hydrolysis takes place but without extensive condensation, explainin…
The local structures of amorphous phases of piroxicam were studied to explain differences in their recrystallization behavior, which we reported earlier (Sheth, A. R.; Bates, S.; Muller, F. X.; Grant, D. J. W. Polymorphism in piroxicam. Cryst. Growth Des., in press). The differences between the structures of form I (…
The kinetics of the isoprene−OH/OD reaction in the presence of O 2 and NO have been studied using laser photolysis/laser-induced fluorescence. We report pressure and temperature-dependent rate constants for the addition of OH/OD to isoprene are in good agreement with previous studies. On the basis of simulations to OH…
A new cholesterol organogelator 1 was synthesized, which was confirmed as an effective gelator for various organic solvents and could self-assemble into network fibers in some organic solvents. Moreover, gelator 1 could act as templates for the synthesis of various CuS nanofibers with different helical pitches. For ex…
We used an embedded cluster method to predict and characterize possible structural types of neutral and positively charged oxygen vacancies in amorphous silica. Defects were treated at 70 different oxygen sites of continuous random network amorphous structure generated using classical molecular dynamics. The neutral v…
Polyelectrolyte multilayers consisting of poly(diallyldimethylammonium chloride) (PDADMA) and poly(sodium 4-styrenesulfonate) (PSS) were studied on a quartz crystal microbalance (QCM) utilizing a novel method to determine the elastic properties of the films. Since the multilayer was found to consist of a hard core and…
The reaction of the mixed-valent metal triangles [Mn(3)O(O(2)CR)(6)(py)(3)] (R = CH(3), Ph, C(CH(3))(3)) with the tripodal ligands H(3)thme (1,1,1-tris(hydroxymethyl)ethane) and H(3)tmp (1,1,1-tris(hydroxymethyl)propane) in MeCN, produces a family of manganese rodlike complexes whose structures are all derived from a…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using Wannier-functions as single-particle orbitals. Correlation effects are computed…
A novel scanning tunneling microscope manipulation scheme for a controlled molecular transport of weakly adsorbed molecules is demonstrated. Single sexiphenyl molecules adsorbed on a Ag(111) surface at 6 K are shot towards single silver-atoms by excitation with the tip. To achieve atomically straight shooting paths, a…
We report on the fabrication and characterization of single crystal field-effect transistors (FETs) based on diphenylbenzo diselenophene (DPh-BDSe). These organic field-effect transistors (OFETs) function as p-channel accumulation-mode devices. At room temperature, for the best devices, the threshold voltage is less t…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for representing wave functions, densities and potentials allows for flexible boundar…
Cold neutron scattering experiments have been performed to explore the energy, temperature, and wave-vector dependence of the diffuse scattering and the transverse acoustic (TA) phonons in the relaxor $\mathrm{Pb}({\mathrm{Mg}}_{1∕3}{\mathrm{Nb}}_{2∕3}){\mathrm{O}}_{3}$. We have observed a weak diffuse scattering cros…
The Surface Evolver was used to compute the equilibrium microstructure of dry soap foams with random structure and a wide range of cell-size distributions. Topological and geometric properties of foams and individual cells were evaluated. The theory for isotropic Plateau polyhedra describes the dependence of cell geom…
Quantum-well (QW) states in {\it nonmagnetic} metal layers contained in magnetic multilayers are known to be important in spin-dependent transport, but the role of QW states in {\it magnetic} layers remains elusive. Here we identify the conditions and mechanisms for resonant tunneling through QW states in magnetic lay…
Surface functionalization of the solid heteropolyacid H3PW12O40 with a bulky PEG-containing quaternary ammonium cation through partial proton exchange leads to a polyoxometalate-based liquid salt with high-temperature proton conductivity ( approximately 10-3 S cm-1 at 140 degrees C) under dry conditions. The proton co…
Nanocrystalline cerium oxide based powders (CeO 2, (GdO 1.5 ) 0.2 (CeO 2 ) 0.8, and (SmO 1.5 ) 0.2 (CeO 2 ) 0.8 ) have been produced using combustion synthesis with glycine as fuel and nitrate as oxidizer. The pure CeO 2 powders prepared by using different glycine-to-nitrate ratios have been characterized by X-ray dif…
Ge(2)Bi(2)Te(5) in the GeTe-Bi(2)Te(3) pseudobinary system has two single-crystalline phases: a metastable phase with an NaCl-type structure and a stable phase with a nine-layer trigonal structure. In the metastable phase, the structure consists, in the hexagonal notation, of infinitely alternating stacks of Te and Ge…
The dielectric properties of $\mathrm{Ca}{\mathrm{Cu}}_{3}{\mathrm{Ti}}_{4}{\mathrm{O}}_{12}$, a material showing colossal values of the dielectric constant, were investigated over a broad temperature and frequency range extending up to $1.3\phantom{\rule{0.3em}{0ex}}\mathrm{GHz}$. A detailed equivalent-circuit analys…
A universal conduction model is proposed for high-voltage direct-current (HVDC) insulation materials. The model is able to reproduce many well-known experimental facts and is very useful for finite-element electro-thermal simulations required in the design process of HVDC cables and cable-accessories. The proposed mod…
Butyl acrylate resin–iron chelate was prepared by cross-linking with divinyl benzene and complexation with ferric chloride. The prepared resin was incorporated in different amounts into low-density polyethylene samples filled with magnesium hydroxide. Flammability properties were evaluated by cone calorimetry and ther…