Materials Literature
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The topological moment of disclinations structure was suggested as a local order parameter for the vitrescent system. The method, which is based on the scaling hypothesis and implies a hierarchy of the intervalleys relaxation times, has been suggested for the theoretical description of the glass transition. It is show…
In many applications of carbon nanotubes (CNT), it is desirable to have them embedded in a dielectric such as SiO(2), without significantly impacting their electronic properties. Here we investigate the CNT-SiO(2) interface of an embedded CNT using first-principles calculations. We show that strong Si-O-C bonds form,…
Using photoconduction techniques, we demonstrate that the low-temperature Ohmic conduction of o-TaS3 is not provided by band motion or hopping of single-particle excitations-electrons and holes excited over the Peierls gap. Instead, the low-temperature Ohmic conduction is mostly provided by collective excitations havi…
Electronic structure and intramolecular exchange constants are calculated for three cyanide-bridged molecular magnets, ${[T{p}^{\ensuremath{\star}}{\mathrm{Fe}}^{III}{(\mathrm{C}\mathrm{N})}_{3}{M}^{II}{(\mathrm{DMF})}_{4}]}_{2}{(\mathrm{O}Tf)}_{2}∙2\mathrm{DMF}$ $({M}^{II}=\mathrm{Mn},\mathrm{Co},\mathrm{Ni})$ (abbre…
Human overpopulation combined with the current lifestyle urges the rational, efficient and sustainable use of natural resources to produce environmentally friendly plastic materials such as polyhydroxyalkanoic acids (PHA), whose production/degradation cycle reduces undesirable wastes and emissions. In this issue Sabir…
The infrared spectra of the quasi-two-dimensional organic conductors $\ensuremath{\alpha}\text{\ensuremath{-}}{(\mathrm{BEDT}\text{\ensuremath{-}}\mathrm{TTF})}_{2}M\mathrm{Hg}{(\mathrm{SCN})}_{4}$ ($M=\mathrm{N}{\mathrm{H}}_{4}$, Rb, Tl) were measured in the range from $50\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{…
We report density-functional calculations using the full-potential linearized muffin-tin orbital method on early first row transition-metal-doped silicon carbide in cubic $(3C)$ and hexagonal $(4H)$ polytypes. The transition energy levels in the gap for Ti, V, and Cr are compared with the available deep level transien…
X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) techniques are utilized to explore the ferromagnetic/barrier interface in ${\mathrm{Co}}_{2}\mathrm{Mn}\mathrm{Si}$ full Heusler alloy magnetic tunnel junctions. Structural and magnetic properties of the interface region are studied as a function of t…
State-of-the-art theoretical methods fail in describing the optical absorption spectrum, band gap, and optical onset of Cu(2)O. We have extended a recently proposed self-consistent quasiparticle approach, based on the GW approximation, to the calculation of optical spectra, including excitonic effects. The band struct…
Even though the rare-earth tritellurides are tetragonal materials with a quasi-two-dimensional band structure, they have a ``hidden'' one-dimensional character. The resultant near-perfect nesting of the Fermi surface leads to the formation of a charge density wave (CDW) state. We show that, for this band structure, th…
The indirect exchange interaction between magnetic impurities localized in a graphene plane is considered theoretically, with the influence of intrinsic spin-orbit interaction taken into account. Such an interaction gives rise to an energy gap at the Fermi level, which makes the usual RKKY model not applicable. The re…
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study of the zinc-blende phase within the same approximations. In the InAs compound…
The accuracy of the quasicontinuum method is studied by reformulating the summation rules in terms of reconstruction schemes for the local atomic environment of the representative atoms. The necessary and sufficient condition for uniform first-order accuracy and, consequently, the elimination of the ``ghost force'' is…
With experimental investigations and current theories, molecular modeling became an inevitable technique to study the perplexing phenomenon of glass transition. Among polymers, small variations in atomic interactions yield different values of the glass transition temperature, T{g}. To reveal the influence of differenc…
We study the electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the concentration dependence of conductivity is linear in the case of strong s…
Far infrared transmission experiments are performed on ultrathin epitaxial graphite samples in a magnetic field. The observed cyclotron resonancelike and electron-positron-like transitions are in excellent agreement with the expectations of a single-particle model of Dirac fermions in graphene, with an effective veloc…
The new cluster [Fe3O(C7H5O2)6(phen)(H2O)]NO3 was prepared and characterized by atomic absorption, elemental analysis, mass spectrometry, Mössbauer, IR, UV-vis and EPR spectroscopies. Structural information was obtained from quantum mechanics calculations using the molecular mechanics (MM+) approach. This cluster has…
Abstract Hybrid organic–inorganic nanocomposites containing PEO segments linked to a methacrylate network were prepared through a dual‐curing process, which involved photopolymerization and condensation of alkoxysilane groups. A system based on an α,ω‐dimethacrylate PEO oligomer (BEMA 1400) added with methacryloyl‐oxy…
A method based on on‐line solid phased extraction capillary liquid chromatography‐electrospray ionization‐mass spectrometry (SPE‐capLC‐ESI‐MS) has been developed for the determination of oxomemazine in human plasma. Prior to injection, 0.5 mL of plasma spiked with metronidazole (internal standard) was mixed with ammon…
Abstract Electrochemical copolymerization of a binary mixture of pyrrole and 2‐amino‐4‐phenylthiazole on platinum electrode in acid medium was carried out. The kinetic parameters were calculated using ex situ microgravimetric and electrochemical data. The experimentally obtained kinetic equations were R P,W = k W [aci…