Materials Literature
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The static electric dipole polarizabilities and second-order hyperpolarizabilities of several bare boron clusters have been calculated with density functional theory. The average second-order hyperpolarizability γav reaches a saturation limit of about 50,000 a.u. already with B5 for a given type of structure. The aver…
The geometry, vibrational frequencies and stability of the structural isomers of small gallium nitride clusters (n = 2–4) have been investigated using density functional theory. The lowest energy structures are cyclic. The ground electronic state of the cyclic forms for n > 2 is the singlet state. All of the cyclic st…
A polymeric precursor method was used to synthesis PbTiO3 amorphous thin film processed at low temperature. The luminescence spectra of PbTiO3 amorphous thin films at room temperature revealed an intense single-emission band in the visible region. The visible emission band was found to be dependent on the thermal trea…
The π-conjugated polymer poly(p-diethynylbenzene) (PDEB) has potential applications in electronics and optics; however, its poor solubility and processability have limited its usefulness. The new synthesis reported here makes use of a novel nickel catalyst, and gives rise to PDEB with good solubility and excellent the…
We propose and demonstrate alkali bismuth gallate glasses as suitable hosts for the rare earth praseodymium (Pr3+) operating at 1.3-µm wavelength. The structure of the glasses was investigated by Raman spectroscopy. The optical absorption and the photoluminescence properties of Pr3+ in these glasses were characterized…
Olefins were smoothly epoxidized under O2 (1 atm) in the presence of a hydrocarbon such as ethylbenzene or tetralin, using N-hydroxyphthalimide (NHPI) and Mo(CO)6 as catalyst; the present reaction involves autoxidation of the hydrocarbon assisted by NHPI and epoxidation of alkenes with the resulting hydroperoxide cata…
Polypropylene (PP) was functionalized with acrylic acid (AA) and styrene (st) as a comonomer by means of a radical-initiated melt-grafting reaction. FTIR, ESCA, and 1H-NMR spectroscopies were used to characterize the formation of polypropylene grafted with acrylic acid (PP-g-AA) and polypropylene grafted with acrylic…
The identification of fullerene-like sites on carbon black surface and in particular the pentagonal or corannulene-type sites, has permitted us to explain the chemical interaction between filler and polymer (diene rubber) occurring during mixing in terms of free radical and Diels-Alder addition of polymer chains on th…
The atomistic simulation of properties and phenomena in solid materials requires a suitable model of the real system with a number of atoms which is still manageable at the chosen level of approximation. Since typical solids consist of atoms in the order of 1023, only a very small fraction of them can be treated expli…
Ethylene-vinyl acetate (EVA) copolymer functionalized with mercapto groups (EVALSH) has been used as compatibilizing agent in nitrile rubber/EVA blends. The tensile strength and elongation at break of the system were measured as a function of the EVALSH content and blend composition. The compatibilization affects the…
The intermolecular Zn(II) porphyrin–fullerene interaction efficiently occurs in an organogel system: the gelation ability of Zn(II) porphyrin-appended cholesterol gelator 3 is enhanced by the formation of a 2 ∶ 1 Zn(II) porphyrin/[60]fullerene sandwich complex.
In this study, tantalum carbide ( TaC x ) films deposited by a sputtering process with a TaC target as diffusion barriers for Cu metallization were investigated for the first time. The thermal stability of Cu / TaC x / n ‐ Si and Cu / TaC x / p + n systems as a function of annealing temperature are reported and analyz…
The self-organizing capability of a family of newly synthesized ‘free-base', H2(OASPz), and metal porphyrazines, M(OASPz) (OASPz2− = 2,3,7,8,12,13,17,18-octakis(alkenylthio)-5,10,15,20-tetraazaporphyrinato dianion, n = 4, 5, 6, 8; M = Co, Ni, Cu), into columnar, discotic liquid crystals, has been investigated by diffe…
A phthalocyanine derivative having eight 2-thienyl substituents at the β-position was synthesized and electrochemical oxidation of the phthalocyanine gave an insoluble polymer film on the electrode surface.
Common physicomechanical tests comprising impact strength, the melt flow index (MFI), and the yellowness index (YI) were used to study the thermooxidative stability of polypropylene (PP) following multipass extrusion. Differential scanning calorimetry (DSC) coupled with chemiluminescence (CL) monitoring was also used…
An intercalated material has been prepared consisting of a regular alternation of organic/inorganic layers. The products were obtained by reacting 3,4-dihydroxyphenylalanine (DL-DOPA) with V2O5·nH2O gel, which underwent an oxidative polymerization/intercalation process, forming a dark blue metallic colored film. The f…
We report a molecular dynamics (MD) study on M3+ lanthanide and M2+ alkaline-earth complexes of ethylenediaminetetraacetate tetraanion (EDTA4−) in aqueous solution. First, a consistent set of Lennard-Jones parameters for La3+, Eu3+ and Lu3+ cations has been derived from MD and free energy calculations. It reproduces t…
The transition from isolated and finite oxygen vacancy clusters in disordered cubic perovskites to structures containing infinite chains of oxygen vacancies in an ordered arrangement was investigated by a combined Mössbauer spectroscopy, X-ray and electron diffraction and high-resolution transmission electron microsco…
The dynamic crosslinking of butadiene-acrylonitrile copolymer (NBR) with polyamide 6 thermoplastic elastomer are studied. The effect of curing systems and the amount of curing agent are described. It is found that the NBR/PA6 60/40 ratio and phenolic curing system have a significant effect on the physical, mechanical,…
A mechanism of light emission from a single bubble sonoluminescence (SBSL) was formulated by assuming that the source for the light emission is bremsstrahlung in partially ionized gases. This emission mechanism turns out to be same as the black body radiation with finite absorption, which confirms that the principal m…