Materials Literature
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Polyaniline (PANI) is a very important polymer owing to its diversified chemistry and interesting physical properties. To investigate the structural parameters of polyaniline pernigraniline base (PANI PNB), DFT geometry optimization using B3LYP/6-31G** basis set was carried out on its two well-known model compounds. E…
Two coordination polymers, Ni(endi)(N(3))(2) (endi = 1,2-bis(tetrazol-1-yl)ethane) (1) and Ni(4-acpy)(2)(N(3))(2) (4-acpy = 4-acetylpyridine) (2), are obtained by employing a couple of cobalt complex as references. Both compounds have similar 2D (4,4) EE azide-nickel layer structures, but different interlayer separati…
We studied the mechanism of the N + NO reaction on Rh(111) surfaces by means of near edge X-ray absorption fine structure (NEXAFS) spectroscopy. Atomic nitrogen layers on Rh(111) were titrated with NO at various temperatures. Below 350 K, the chemisorbed NO monomer does not react with N, while the NO dimer formed in t…
Abstract In many of the more recent technologies, corrosion plays a crucial role in determining their successful application. The present paper identifies such important corrosion issues in a number of technologies, which are currently under development or have been recently discussed. In this sense, CO 2 sequestratio…
Ensuring the reliability of Cu interconnects becomes more challenging as device dimensions shrink, because of the smaller dimensions and because of the weaker mechanical properties of the low-k material. In this report, we will focus on electromigration and time dependent dielectric breakdown (TDDB) in Cu interconnect…
In the analytical calculation of magnetic and mechanical quantities of Halbach systems, the authors use the Fourier-series approximation because the exact calculations are more difficult. In this work, the interaction forces between linear Halbach arrays are analytically calculated thanks to our recent development 3D…
The bidentate chelate Cu(II) complexes of phenylazosalicylaldehyde azomethines are synthesized for the first time and their magnetic properties are studied. The complexes with the intermetallic bridge of the nitrogen atoms are characterized by the antiferromagnetic interaction, whereas the ferromagnetic exchange is ty…
Ab initio calculations were performed on ring-, branchy-, and cage-like As n S m nanoclusters being the building blocks of cluster model are generally found in As x S 100-x glasses and of different crystals known in the As-S system. The optimal geometry, total energy, formation energy and Raman spectra of the As n S m…
TiS 3 nanobelt films, with widths of about 0.1–12 μm, thickness of about 20–250 nm, and lengths of up to 200 μm, have been grown on Ti substrates by a surface-assisted chemical-vapor-transport at 450 °C for 8 h. The TiS 3 nanobelt films were converted into TiS 1.71 nanobelt films by pyrolysis in a vacuum at 600 °C for…
Abstract The electronic structure properties of two pristine and defected models of zigzag and armchair boron nitride nanotubes (BNNTs) are computationally studied. Chemical shielding (CS) tensors at the sites of various boron-11 (B-11) and nitrogen-15 (N-15) nuclei in each of the optimized structures are calculated a…
Abstract Emulsions are a common form of material and are encountered in products including foods, cosmetics, and pharmaceuticals. Appropriate formulation and processing ensures stability and quality. The research reported is concerned with the use of nano‐particles for interfacial stabilisation of oil‐in‐water (o/w) e…
The stress induced by electrochemical hydrogen adsorption and absorption in very thin palladium layers electrodeposited onto (111)-textured gold has been examined in 0.1 M H 2 SO 4 by the cantilever curvature method and by comparing resonant frequency changes on AT- and BT-cut quartz crystals. A compressive surface st…
Modern processing techniques in fiber technology combined with novel polymer materials results in new products. Electrospinning is one of the methods to prepare nanofibers of polymer or polymer composite materials. Membranes made out of these nanofibers can be used in variety of applications like filtration, tissue en…
The most accurate width measurements in a scanning electron microscope (SEM) require raw images to be corrected for instrumental artifacts. Corrections are based on a physical model that describes the sample-instrument interaction. Models differ in their approaches or approximations in the treatment of scattering cros…
Using ab initio simulations we determine the stable phases of ABO3 perovskites (A=Ca,Sr,Ba; B=Ti,Zr,Hf) at T=0 K by calculating the free energy. For these structures we calculate the dielectric constant and the bandgap. It turns out that for tolerance factors far from 1, the stable phase is always Pnma. For SrZrO3 and…
Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 2-fluoro-5-methyl-benzonitrile (2F5MBN) have been carried out by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), cc-pvdz, Aug-cc-pvdz as basis sets. The optimized geometrical parameters obtained by DFT calcula…
Current tissue-engineering principles of heart valves include tissue- or stem cell-derived cells with subsequent in vitro incubation on various scaffolds prior to implantation. Limitations of this approach include a long in vitro culture, an accompanied risk of infection and sophisticated, cost-intensive infrastructur…
Diffusible hydrogen or non-diffusible hydrogen can decrease the fatigue strength of high-strength steels. The hydrogen influence factor f(C) describes the hydrogen damage level of fatigue strength. Fatigue strength decreases with increasing non-diffusible hydrogen content in the range 1 ppm < Ci < 3.0 ppm. Fatigue str…
We have prepared Janus CuO/CuS colloids by a precipitation reaction in the water phase of a Pickering emulsion. The relative proportion of CuO to CuS in the Janus colloids can be tailored by variation of the polarity of the oil phase. The Janus CuO/CuS colloids did not rotate at the emulsion interface. Our findings ar…
The anion-deficient perovskite 4H-BaMnO(2+x) has been obtained by a topotactic reduction, with LiH, of the hexagonal perovskite 4H-BaMnO(3-x). The crystal structure of 4H-BaMnO(2+x) was solved using electron diffraction and X-ray powder diffraction and further refined using neutron powder diffraction (S.G. Pnma, a = 1…