Materials Literature
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Polypyrrole (PPy) has been synthesized electrochemically on platinum substrate by varying synthesis temperature and dopant concentration. The charge transport in PPy has been investigated as a function of temperature for both in-plane and out-of-plane geometry in a wide temperature range of 5 K–300 K. The charge trans…
Abstract We present the electronic structure, lattice relaxation, and formation energies of iodine vacancy defects in SrI2 for the one‐electron, two‐electron, and ionized charge states. We use a local generalized gradient approximation as well as non‐local hybrid functionals within the framework of density functional…
Interwall interaction energies of double-walled nanotubes with long inner and short outer walls are calculated as functions of coordinates describing relative rotation and displacement of the walls using van der Waals corrected density functional theory. The magnitude of corrugation and the shape of the potential ener…
Crystalline boron carbide (B4C) powder was synthesized by the carbothermal reduction of condensed products formed from boric acid (H3BO3) and polyols with different molecular characteristics, i.e., glycerin, mannitol, and poly (vinyl alcohol) (PVA). The effect of the molecular structure of the polyol on the thermal de…
This report contains a theoretical study on the atomic structure and normal modes of , and clusters based on density functional theory with generalised gradient approximations. It is shown that their calculated infrared (IR) spectra have features, which allow to distinguish them. Therefore, it was found that the Ag–S…
We discuss the strategy for achieving the values of the effective magnetic permeability much smaller than unity by employing an appropriate arrangement of metamaterial elements (``meta-atoms''). We demonstrate that strong diamagnetism over a very wide frequency range can be realized in metamaterials by employing nonre…
A hot exciton is usually the initial elementary excitation product of the solid phase, particularly in low-dimensional photonic materials, which is a bottleneck to all subsequent processes. Measurement of hot-exciton emission (HExEm) is a great challenge due to fast ${E}_{\mathrm{K}}$ relaxation and thus very weak tra…
In this study, nano- and microscale fibrillar and tubular structures formed by mixing two aromatic peptides known to self-assemble separately, (diphenylalanine and di-D-2-napthylalanine) have been investigated. The morphology, mechanical strength and thermal stability of the tubular structures formed have been studied…
We compared the binding affinities of ground state analogues for bacterial ketosteroid isomerase (KSI) with a wild-type anionic Asp general base and with uncharged Asn and Ala in the general base position to provide a measure of potential ground state destabilization that could arise from the close juxtaposition of th…
The rotational dynamics of three perylene diimide dyes are studied on the single molecule (SM) level in ortho-terphenyl (OTP) near the glass transition temperature (T(g)). At all temperatures probed, spanning 1.03-1.06 T(g), each of the three probes exhibits rotational correlation times, τ(c), that span more than a de…
The intrinsic properties of strontium titanate render it promising in applications such as gate dielectrics and capacitors. However, there is growing evidence that oxygen vacancies significantly impact upon its use, with the diffusion and deep donor level of the oxygen vacancy leading to electrical leakage. Where grow…
A new apatite phosphor Sr4La2Ca4(PO4)(6)O-2:Ce3+ with bright long wavelength emission was synthesized by solid state reaction. The crystal structure and its photoluminescence properties were studied through X-ray diffraction refinement, excitation and emission spectra. Sr4La2Ca4(PO4)(6)O-2:Ce3+ phosphor can be effecti…
Highly purified chitooligomers with single degree of polymerization are of significance for studying bioactivity of chitooligomers. However, there are few reports on high-resolution preparative separation of chitooligomers, especially for those oligomers with degree of polymerization higher than 4. This study develope…
This paper presents the application of the time-domain chirp signal excitation to obtain the dq axis parameters of a synchronous machine model. The latest advances on computation tools have allowed the research of existing and novel experimental procedures for the parameter estimation of synchronous-generator models.…
We have studied the atomic structure and energetic stability of helium (He) and He-vacancy clusters in an iron (Fe) Σ5(310)/[001] grain boundary (GB) using a first-principles method. The He and He-vacancy clusters in the Fe GB are shown to exhibit high-symmetry structures. The equilibrium He-He distance in the cluster…
Wool fabrics were graft copolymerized with methacrylamide (MAAm) and 2-hydroxyethyl methacrylate (HEMA) in aqueous media, using a chemical redox system as an initiator. After grafting, the mechanical properties related to the hand evaluation, such as tensile, shearing, bending, compression and surface properties of wo…
The structural, electronic, and magnetic properties of Co2CrGe, a Heusler alloy, have been evaluated by first-principles density functional theory and compared with the known experimental and theoretical results. Generalized gradient approximation is used for structural study, whereas local spin density approximation…
The microstructure evolution of heteroepitaxial BaTiO3 (BTO) thin films grown on single crystal (001) SrTiO3 (STO) under Ne irradiation at room temperature was systematically investigated with special attention given to the behavior at the BTO/STO interface. Cross sectional transmission electron microscope investigati…
In this study, broadside-coupled triangular split-ring-resonators are designed and simulated as THz sensors. Their double-side sensing capability provides sensitivity enhancement compared with singlesided sensors. The material to be detected is modeled as an over-layer on the structure. The ensuing change of the trans…
The precursor of LiCoPO 4 was synthesized by solid-state reaction at low-heating temperature using LiOH·H 2 O and NH 4 CoPO 4 ·H 2 O as raw materials. LiCoPO 4 was obtained by calcining the precursor. Based on isoconversional procedure and the distributed activation energy model (DAEM), the activation energies calcula…