Materials Literature
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The influence of H on the local structure of N-containing amorphous diamondlike films (a-CNx:H) is reported. The samples were prepared by rf sputtering of graphite in a N2, Ar, and H2 atmosphere. The chemical bonding of C and N atoms was inferred by analyzing the C 1s and N 1s electronic core-level by x-ray photoelect…
Abstract The synthesis of novel Tb III labels suitable for protein labelling are reported. Their luminescence properties as antibody conjugates were measured and compared to the results of corresponding Tb III chelates of the parent ligand structures. When the lowest triplet‐state energy level of the parent donor liga…
Low and high frequency modes in fused silica at normal and very high density are investigated by molecular dynamics simulation. The calculated vibrational density of states, the Raman intensity, and the far infrared spectrum of normal silica glass present a low frequency mode $(\ensuremath{\sim}50{\mathrm{cm}}^{\ensur…
Metallic LaNiO3 (LNO) films were prepared on LaAlO3 (LAO) by metalorganic decomposition (MOD) and their application as the bottom electrode in sol-gel derived BaTiO3 (BTO) thin film was studied by means of x-ray diffraction, Raman spectroscopy, and scanning electron microscopy. BTO film on LNO-coated LAO exhibited pre…
We present an analysis of the molecular motion in supercooled liquid states, based on the topology of the configurational phase space and using the instantaneous normal mode technique. We aim at characterizing the harmonicity of the dynamics and evaluating its role in the short-time dynamics. For supercooled water, we…
We observe two Meyer-Neldel rules for the dc conductivity in porous silicon. One rule corresponds to extended-states transport and the other to transport by thermally activated hopping. The quantitative resemblance of the first rule to the one found in hydrogenated amorphous silicon (a-Si:H) indicates that in samples…
We have examined in detail the formation of surface relief structures in azobenzene polyesters formed by polarization holography with orthogonally circularly polarized laser beams. We show that it is possible to separate the contribution to the diffraction efficiency into an anisotropic part and a surface relief part…
The low-temperature anomalies of glass forming systems are analyzed focusing on the concept of fragility. It is shown that two extremes on the fragility plot, Si${\mathrm{O}}_{2}$ and C${\mathrm{a}}_{0.4}$${\mathrm{K}}_{0.6}$(N${\mathrm{O}}_{3}$${)}_{1.4}$, show a strong difference in specific heat in the range of exc…
Aqueous suspensions of micron-length, charged, semiflexible fd virus particles are studied experimentally in order to explore properties of the cholesteric-smectic phase transition in a system approximating flexible, hard rods. Through comparison of this system with (1) computer simulations of hard, rigid rods, (2) ex…
The temperature-pressure phase diagram of BaTi${\mathrm{O}}_{3}$ has been determined by means of a dielectric measurement. All successive phase transition temperatures decrease with increasing pressure with critical index $\ensuremath{\varphi}\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}1$, in the classical limi…
We report, using extensive molecular dynamics simulations of a one-component model system, a first-order liquid-liquid phase transition. Specifically, by evaluating the pressure-density isotherms above and below a critical temperature, we find the presence of two coexisting phases differing by $\ensuremath{\sim}15%$ i…
We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an ``armchair'' edge to be energetically favored over ``zigzag'' nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge…
The infrared chemiluminescence of vibrationally excited H2O and HDO from the highly exothermic reactions of OH and OD radicals with HI and GeH4 was observed in the 2200–5500 cm−1 range. The experiments utilized a fast-flow reactor with 0.3–1 Torr of Ar carrier gas at 300 K; the OH(OD) radicals were produced via the H(…
We report direct spectroscopic evidence for parity-forbidden electronic transitions in CdSe nanocrystals and relate it through perturbation theory to an internal electric field. This field is consistent with an estimated spontaneous polarization of Ps=−0.6 μC/cm2 for CdSe. The observed mixing of odd and even band edge…
A series of gold clusters spanning the size range from Au6 through Au147 (with diameters from 0.7 to 1.7 nm) in icosahedral, octahedral, and cuboctahedral structure has been theoretically investigated by means of a scalar relativistic all-electron density functional method. One of the main objectives of this work was…
Sea urchin larvae form an endoskeleton composed of a pair of spicules. For more than a century it has been stated that each spicule comprises a single crystal of the CaCO3 mineral, calcite. We show that an additional mineral phase, amorphous calcium carbonate, is present in the sea urchin larval spicule, and that this…
The overall isothermal crystallization kinetics for neat polypropylene and grafted polypropylene systems were investigated. The rate constants were corrected assuming the heterogeneous nucleation and three dimensional growth of polypropylene spherulites. A semiempirical equation for the radial growth rate of polypropy…
Blends of liquid crystalline poly(oxybenzoate-co-oxynaphthalate) (Vectra A950) and polycarbonate (PC) were prepared by adding a compatibilizer to the two polymers in a melt-blending process. The compatibilizer was based on controlled transesterification between synthesized poly(oxybenzoate-co-terephthalate) (40/60) an…
Magnetic flux leakage (MFL) is used for in-line inspection of underground oil and gas pipelines. MFL signals are sensitive to the line pressure which should be taken into account when estimating the sizes of defects. MFL signals have been studied from electrochemically milled pits with 50% penetration in pipeline stee…
A systematic quantitative method for the selection of models for the high-conversion free radical polymerization exhibiting gel and glass effects has been developed. Four representative models were selected from the literature and were compared on the basis of the same experimental data. All models describe the isothe…