Materials Literature
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The electronic structure of Ni(3)(dpa)(4)Cl(2) (1) has been investigated within the framework of the density functional theory (DFT), using two types of exchange-correlation functionals and various basis sets. The "broken-symmetry" approach proposed by Noodleman for the characterization of electronic states displaying…
A very precise boundary element numerical solution of the exact formulation of the hydrodynamic resistance problem with stick boundary conditions is presented. BEST, the Fortran 77 program developed for this purpose, computes the full transport tensors in the center of resistance or the center of diffusion for an arbi…
CdSe quantum dots (QDs) with a high fluorescence quantum yield of 25% and a narrow size distribution were synthesized in a single step in water using glutathione as a stabilizing molecule. The exceptional optical properties enabled for the first time the detection of in-water-prepared single quantum dots at room tempe…
Using specific peptide−bacteria affinity, a monolayer of 30 nm Au particle is selectively deposited on live bacteria surface to produce electrically conducting bridges spanning over 12 μm. The conductivity of the monolayer network is further improved by over 10-fold by “electric-field annealing”. The annealing process…
We report a resonant x-ray-diffraction study of the magnetoresistant perovskite ${\mathrm{Pr}}_{0.6}{\mathrm{Ca}}_{0.4}{\mathrm{MnO}}_{3}.$ We discuss the spectra measured above and below the semiconductor-insulator transition temperature with the aid of a detailed formal analysis of the energy and polarization depend…
Abstract Compounds of poly(vinyl chloride) (PVC) and hydrotalcite were prepared via melt blending, and the thermal stability, mechanical properties, rheology and flame retardance were studied. Transmission electron microscopy showed that the hydrotalcite achieved an optimal dispersion in PVC compounds when surface‐tre…
p -Aminothiophenol-capped CdS nanoparticles (8.5 ± 0.3 nm) were assembled as a monolayer by their electropolymerization into a p -aminothiophenol-monolayer-functionalized Au electrode. The resulting CdS nanoparticle monolayer, 9.0 × 10 11 particles/cm 2, was characterized by AFM, XPS, and microgravimetric quartz cryst…
Abstract Recycling PET from bottles has been carried out by three different extrusion methods. Under optimized processing conditions, a virgin poly(ethylene terephthalate (PET), recycled PET and a mixture of virgin and recycled PET, with and without the modifier polypropylene functionalized with maleic anhydride [PP‐…
The influence of the cross-linking degree on the dynamics of the segmental motions close to the glass transition of poly(methyl methacrylate), PMMA, networks was investigated by three different mechanical spectroscopy techniques: thermally stimulated recovery (TSR), dynamic mechanical analysis (DMA), and creep. The ap…
The ab initio tensile test has been applied to an Al \ensuremath{\Sigma}9 grain boundary by using the ab initio pseudopotential method. The theoretical tensile strength is 9.50 GPa at the strain 21%. As compared with the theoretical tensile strength in the direction [001] or [111] of an Al single crystal, the boundary…
Abstract Lignocellulosic fractions from wheat straw were used as natural fillers in composites of a polyolefin (a copolymer of polyethylene and polypropylene) and a biodegradable polyester [poly(butylene adipate‐ co ‐terephthalate)]. The mechanical properties of these injected composites were investigated with tensile…
Using time-resolved and continuous wave (cw) photoluminescence (PL) spectroscopy of Si nanocrystals embedded in ${\mathrm{SiO}}_{2}$ with varying content of the nanocrystalline silicon phase, we were able to distinguish between microscopic characteristics of the PL decay that are associated with quantum confinement ef…
We investigate transport through 6 to 10 nm thin epitaxial GaAs(001) barriers sandwiched between polycrystalline iron films. Apart from a pronounced tunneling magnetoresistance effect (TMR) at low magnetic fields we observe a distinct negative magnetoresistance (MR) at low and a positive MR at higher temperatures. We…
A mixed II-VI semiconductor Zn[1-x]Be[x]Se possesses non-trivial vibration properties, because its two constituent compounds, ZnSe and BeSe, show very different degree of covalency and hence high elastic contrast. An anomalous Be-Se vibration line has been observed mostly at intermediate Be content in the Raman spectr…
The Glauber dynamics is studied in a single-chain magnet. As predicted, a single relaxation mode of the magnetization is found. Above 2.7 K, the thermally activated relaxation time is mainly governed by the effect of magnetic correlations and the energy barrier experienced by each magnetic unit. This result is in perf…
The ability of the ESEM to condense and evaporate liquids has enabled the in situ dynamic study of condensation, evaporation and transport of water inside carbon nanotubes. It has been possible to see liquid menisci inside straight, CVD-fabricated carbon nanotubes (CNTs) having disordered walls. From the measured cont…
Carbon nanotube scrolls (CNSs) provide an interesting form of carbon that ideally consists of a single sheet of graphite that is spiral wrapped to form a nanotube. We here use molecular dynamics simulations to investigate CNS formation, stability, and the structural effects due to charge injection. CNS formation is se…
Based on first-principles calculations, a model for large-size-mismatched group-V dopants in ZnO is proposed. The dopants do not occupy the O sites as is widely perceived, but rather the Zn sites: each forms a complex with two spontaneously induced Zn vacancies in a process that involves fivefold As coordination. More…
We study the potential distribution, depletion length, and capacitance–voltage characteristics of two-dimensional (2D) linearly graded p–n junctions. It is shown that the total-depletion length is proportional to the square root of the contact potential difference, in contrast to the linear dependence for an abrupt 2D…
The 82-residue hypothetical protein NMA1147 (SwissProt/TrEMBL ID Q9JR91) encoded in the genome of Neisseria meningitidis is a member of a target sequence cluster1 of the Northeast Structural Genomics Consortium (NESGC; http://www.nesg.org; NESGC cluster ID 15365) that comprises both eukaryotic and bacterial members. T…