Crystal structure and charge transfer energy of the vaterite-type orthoborate YBO3:Eu

Ligand-to-metal charge transfer energies of YBO3:Eu have been investigated from the chemical bond viewpoint. The chemical bond parameters, such as the covalency, the polarizability of the chemical bond volume, and the presented charge of the ligands in the chemical bond have been quantitatively determined based on the dielectric theory of complex crystal. We calculated the environmental factor (h(e)), which is the major factor influencing the charge transfer energy in the compounds. The calculated results show that the suitable group space of YBO3 is C2/c. The method provides us with a supplementary tool to judge the proper structure when the structure of the crystal has many uncertain space groups.

Study on the Cell Structure and Compressive Behavior of Biodegradable Poly(epsilon-caprolactone) Foam

Biodegradable poly(e-caprolactone) (PCL) foams with a series of controlled structures were prepared by using chemical foaming method. The cell morphology was detected by scanning electron microscope (SEM). The compressive behavior of the foams was investigated by uniaxial compression test. The effect of density and structural parameters on the foam compressive behavior was analyzed. It was found that the relative compressive modulus has a power law relationship with relative density. Increasing of both the cell wall thickness and the cell density lead to higher compressive modulus of the foam; however, the cell size has no distinct effect on compressive behavior.

Undercut structure fabricated by complementary-structure micropatterning technique for the passive-matrix display of organic light-emitting diodes

This paper reports a new patterning method, the complementary-structure micropatterning (CSMP) technique, to fabricate the undercut structures for the passive-matrix display of organic light-emitting diodes (OLEDs). First, the polyvinylpyrrolidone (PVP) stripe patterns with a trapeziform cross-section were formed by micromolding in capillaries. Then the photoresist was spin coated on the substrate with the patterned PVP stripes and developed in water.

Preparation, structure and dielectric properties of (Ba1-xSrx)(2)NaNb5O15 ceramics

In this study the tungsten-bronze type tetragonal (Ba1-xSrx)(2)NaNb5O15 system as a kind of lead-free ferroelectric ceramics has been synthesized by low-temperature combustion method. Microstructure and dielectric properties of (Ba1-xSrx)(2)NaNb5O15 system were also investigated. X-ray diffraction (XRD) study confirms the formation of single-phase tetragonal compounds in the crystal system at room temperature. The TEM photograph shows that the particles synthesized by low-temperature combustion method are uniform with an average particle size of 30nm in diameter.

Highly active PtRu catalysts supported on carbon nanotubes prepared by modified impregnation method for methanol electro-oxidation

A simple and rapid synthesis method (denoted as modified impregnation method, MI) for PtRu/CNTs (MI) and PtRu/C (MI) was presented. PtRu/CNTs (MI) and PtRu/C (MI) catalysts were characterized by transmission electron microscopy (TEM) and X-ray diffractometry. It was shown that Pt-Ru particles with small average size (2.7 nm) were uniformly dispersed on carbon supports (carbon nanotubes and carbon black) and displayed the characteristic diffraction peaks of Pt face-centered cubic structure.

Synthesis and characterization of magnetite dodecahedron nanostructure by hydrothermal method

Magnetite dodecahedral nanocrystals were fabricated using ethlenediamine tetraacetic acid (EDTA)-mediated hydrothermal route. Scanning electron microscopy images displayed that the products were almost dodecahedrons. The length of two different ribs were about 300 and 200 nm, respectively. X-ray diffraction patterns showed that the products were the cubic inverse spinel structure. Fourier transform infrared spectrum directly provided evidence of the EDTA bound to a specific surface of the precipitated magnetic nanocrystal.

Thermal-shock resistance of LnMgAl(11)O(19) (Ln = La, Nd, Sm, Gd) with magnetoplumbite structure

Lanthanide hexaaluminates including LaMgAl11O19, NdMgAl11O19, SmMgAl11O19 and GdMgAl11O19 were synthesized via Sol-Gel method. Due to the anisotropic crystal growth, these oxides crystallize in the form of platelets and the platelet thickness increases with the decrease of rare-earth ionic radius. It was observed that the thermal-shock resistances of LaMgAl11O19, NdMgAl11O19 and SmMgAl11O19 oxides were superior to 8YSZ as proved by water quenching tests. In addition, the thinner the platelet. the more interstices are retained in the sintered specimen, and the better thermal-shock resistance the oxide has. Based on SEM images, it can be seen that the SmMgAl11O19 sample exhibits a mixture of the intergranular and transgranular fracture after thermal cycling failure.

Integrated processing-structure-property analysis on rubber in-mold vulcanization

On the basis of the quantitative relationship among rubber processing, structure and property, the methodology of the integrated processing-structure-property analysis on rubber in-mold vulcanization is presented, and then the temporal evolution and spatial distribution characteristics of silicone rubber hot processing parameters, crosslinking structure parameters and mechanical property parameters are obtained by means of the finite element method. The present work is helpful for optimizing curing conditions, and then the design of rubber vulcanization processes according to certain requirements can be done.

Chemical Bonding and Electronic Structure of 4d-Metal Monosulfides

Bond distances, vibrational frequencies, dissociation energies, electron affinities, ionization potentials and dipole moments of the title molecules in neutral and charged ions were studied by use of density functional method. Ground states for each molecule were assigned. The calculated bond distance decreases with the increasing of atomic number of 4d metals, reaches minimum at RhS, then increases. For cationic molecules, the calculated bond distance decreases to the minimum at MoS+, then increases. The calculated vibrational frequency decreases from YS(YS+) to PdS(PdS+) for both neutral and cationic molecules. The bond ionic character decreases from YS(YS+) to PdS(PdS+) for neutral and cationic molecules. The bonding patterns are discussed and compared with the available studies.

Photoluminescence properties of LaF3: Eu3+ nanoparticles prepared by refluxing method

The europium-doped LaF3 nanoparticles were prepared by refluxing method in glycerol/water mixture and characterized with X-ray diffraction(XRD), field emission scanning electron microscopy(FE-SEM), UV-vis diffuse reflectance spectrum, and photoluminescence spectra. The results of XRD indicated that the obtained LaF3: Eu3+ nanoparticles were well crystallized with a hexagonal structure. ne FE-SEM image illustrated that the LaF3: Eu3+ nanoparticles were spherical with an average size around 30 nm. Under irradiation of UV light, the emission spectrum of LaF3: Eu3+ nanoparticles exhibited the characteristic line emissions arising front the D-5(0)-> F-7(J), (J=1, 2, 3, 4) transitions of the Eu3+ ions, with the dominating emission centered at 590 nm. In addition, the emissions from the 51), level could be clearly observed due to the low phonon energies (-350 cm(-1)) of LaF3 matrix. The optimum doping concentration for LaF3: Eu3+ nanoparticles was determined to be 20mol.%.

Structure and magnetic properties of new compounds CdYFeWO7

The solid solutions of CdYFeWO7, which are cubic pyrochlores of the type A(2)B(2)O(7), have been prepared and their structures were determined using Ab initio method. Rietveld refinement of the powder XRD data showed that CdYFeWO7 adopted cubic (Fd-3m) structure, while oxides crystallized in a defect-pyrochlore structure where both O (48f) and O'(8b) sites were partially occupied, and the frustrated cations sublattice precluded long range ordering of Fe/W in the pyrochlore structure. Charge distribution analysis also suggested incomplete occupation of different oxygen sites, thus the compound was non-stoichiometric, with the formula CdYFeW0.982O6.94, Magnetic measurements were carried out to find that Fe ions were in the high spin trivalent state. Curie Weiss paramagnetism down to similar to 5 K and the characteristic superposition between FC and ZFC suggested spin liquid rather than spin glass state.

Synthesis, structure and photochromic properties of a novel 1,6-hexanediamine trimolybdate supramolecular compound

A novel supramolecular compound 1,6-hexanediamine trimolybdate ((C6H18N2[Mo3O10], denoted as HDAMo) has been synthesized by a hydrothermal method and its structure has been characterized by elemental analyses, Fourier transform infrared (FT-IR) spectra, single-crystal X-ray diffraction (XRD) technique. This single crystal compound consists of protonated 1,6-hexanediamine (HDA) cations and polyoxometalate [Mo3O10](2-) anions. Its crystal structure belongs to monoclinic system (space group P2(1)/n) with a = 7.7508(14), b = 11.467(2), c = 16.167(3) angstrom, beta = 92.689(3)degrees, V = 143 5.3(5) angstrom(3), Z = 4 and D-ealc = 2.619 g cm(-3). The final statistics based on F-2 are GOF = 0.980, R-1 = 0.0261 and wR(2) = 0.0506 for I > 2 sigma(I). XRD analysis revealed that in the crystal structure of HDAMo, novel infinite [Mo3O10](2-) chains parallel to a axis are made up of distorted MoO6 octahedra connected by corners and edges. The protonated HDA cations occupy channels formed by [Mo(3)O3(10)](2-) Chains and exhibit strong hydrogen bond interactions to terminal and bridging oxo groups of the chains. The [Mo3O10](2-) chains linked through protonated HAD cations formed a one-dimensional network. The HDAMo compound shows novel photochromic properties, i.e., its color changes from white to reddish brown gradually under UV irradiation. XRD, FT-IR, ESR spectra and XPS are used to investigate the photochromic behavior of the compound.

Calculation of bulk modulus on carbon nitrides with chemical bond method

The bulk moduli of some superhard materials were calculated by using the chemical bond method. For simple crystals, such as diamonds, c-BN, SiC, Si, BP, and Ge, the calculated results agree with experimental and theoretical values. For crystals of complex structure, such as beta-BC2N crystal and various structural C3N4 crystals, the results indicate that their bulk moduli are large, but do not exceed that of diamond.

Calculation of the bulk modulus of simple and complex crystals with the chemical bond method

The relation between the lattice energies and the bulk moduli on binary inorganic crystals was studied, and the concept of lattice energy density is introduced. We find that the lattice energy densities are in good linear relation with the bulk moduli in the same type of crystals, the slopes of fitting lines for various types of crystals are related to the valence and coordination number of cations of crystals, and the empirical expression of calculated slope is obtained. From crystal structure, the calculated results are in very good agreement with the experimental values. At the same time, by means of the dielectric theory of the chemical bond and the calculating method of the lattice energy of complex crystals, the estimative method of the bulk modulus of complex crystals was established reasonably, and the calculated results are in very good agreement with the experimental values.

Monte Carlo simulation of the compatibility of graft copolymer compatibilized two incompatible homopolymer blends: Effect of graft structure

Compatibility of graft copolymer compatibilized two incompatible homopolymer A and B blends was simulated by using Monte Carlo method in a two-dimensional lattice model. The copolymers with various graft structures were introduced in order to study the effect of graft structure on the compatibility. Simulation results showed that incorporation of both A-g-B (A was backbone) and B-g-A (B was backbone) copolymers could much improve the compatibility of the blends. However, A-g-B copolymer was more effective to compatibilize the blend if homopolymer A formed dispersed phase. Furthermore, simulation results indicated that A-g-B copolymers tended to locate at the interface and anchor two immiscible components when the side chain is relatively long. However, most of A-g-B copolymers were likely to be dispersed into the dispersed homopolymer A phase domains if the side chains were relatively short. On the other hand, B-g-A copolymers tended to be dispersed into the matrix formed by homopolymer B. Moreover, it was found that more and more B-g-A copolymers were likely to form thin layers at the phase interface with decreasing the length of side chain.