Materials Literature
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[reaction: see text] A new class of molecular machine exhibits a hingelike motion upon photoirradiation. The motion (close and open) can be operated by alternate irradiation with UV and visible light. The trans/trans and cis/cis isomers are thermally stable at 40 degrees C, and the photochemical closure reaction (from…
We obtain a general result for the Lamb shift of excited states of multi-level atoms in inhomogeneous electromagnetic structures and apply it to study atomic hydrogen in inverse-opal photonic crystals. We find that the photonic-crystal environment can lead to very large values of the Lamb shift, as compared to the cas…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the tight-binding approximation using a {\it s, p} and {\it d} valence orbital basis set. Then…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq μs$), analysis of mean square displacements and stacking time distribution functions demonstrate…
The wetting of the homogeneously strained wetting layer by dislocation-free three-dimensional islands belonging to an array has been studied. The array has been simulated as a chain of islands in 1+1 dimensions. It is found that the wetting depends on the density of the array, the size distribution and the shape of th…
We investigate the conditions which should be fulfilled to grow chains of nanosized noble metal clusters on DNA templates according to a selectively heterogeneous, template-controlled mechanism. A long incubation of double-stranded DNA molecules with Pt(II) complexes is necessary to obtain a template-directed formatio…
We present a study of homogeneous nucleation in polymer crystallization. Crystal nucleation is observed within discrete droplets of poly(ethylene oxide) that are formed by the dewetting of a thin film. The samples provide an ensemble of impurity-free droplets, with length scales that can easily be measured. Droplet cr…
Abstract In some technical areas, mainly in the automotive industry, glass fiber reinforced polymers are intended to be replaced by natural fiber reinforced polymer systems. Therefore, higher requirements will be imposed to the physical fiber properties, fiber‐matrix adhesion, and the quality assurance. To improve the…
The crystal structures of adenylate kinases from the psychrophile Bacillus globisporus and the mesophile Bacillus subtilis have been solved and compared with that from the thermophile Bacillus stearothermophilus. This is the first example we know of where a trio of protein structures has been solved that have the same…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory combined with a Green function method for electron transport. For a general view…
A short review is presented of a recently developed computational approach which allows the study of the resistance noise over the full range of bias values, from the linear regime up to electrical breakdown. Resistance noise is described in terms of two competing processes in a random resistor network. The two proces…
We investigate hysteresis effects in a model for non-volatile memory devices. Two mechanisms are found to produce hysteresis effects qualitatively similar to those often experimentally observed in heterostructures of transition metal oxides. One of them is a novel switching effect based on a metal-insulator transition…
Electronic quantum transport is investigated in boron- and nitrogen-doped carbon nanotubes using tight-binding methods correlated to ab initio calculations. The present technique accurately accounts for both effects of dopants, namely, charge transfer and elastic scattering. Generic transport properties such as conduc…
Microphase-separated block copolymers were introduced as melts into nanoscopic cylindrical pores in alumina membranes via capillary action. The geometric confinement of both lamellar and cylindrical microdomain morphologies of styrene/butadiene block copolymers, PS- b -PBD, was investigated by transmission electron mi…
Abstract For Abstract see ChemInform Abstract in Full Text.
Light emission from carbon nanotubes is expected to be dominated by excitonic recombination. Here we calculate the properties of excitons in nanotubes embedded in a dielectric, for a wide range of tube radii and dielectric environments. We find that simple scaling relationships give a good description of the binding e…
Abstract Poly(propylene) (PP)/PP grafted styrene‐butadiene rubber (PP‐g‐SBR) nanocomposite was prepared by blending PP with PP‐g‐SBR using dynamical photografting. The crystal morphological structure, thermal behavior, and mechanical properties of PP/PP‐g‐SBR nanocomposites have been studied by photoacoustic Fourier t…
Spherical InAs nanocrystals of 30-50 nm were hydrothermally synthesized at 120 degrees C, which showed a 100 meV-blueshift of band gap absorption and phonon confinement of optical vibration mode. The study of hydrothermal formation mechanism indicated that crystalline InAs could be obtained in an extended pH range (ap…
Dissolution of dry-milled basalt, dolerite, gneiss, and K-feldspar added to 23 soils has been related to milling time and soil properties. The rocks milled for 10, 60, and 120 min were mixed with 23 type of soils from south-western Australia at a rock/soil ratio of 1/100 (≈10 t/ha), wetted to 110% field capacity, then…
SPEDEN is a computer program that reconstructs the electron density of single particles from their X-ray diffraction patterns, using a single-particle adaptation of the holographic method in crystallography [Szöke, Szöke & Somoza (1997). Acta Cryst. A53, 291-313]. The method, like its parent, is unique because it does…