Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
In this study, design and fabrication of bi-focal diffraction optical elements (DOEs) with sub-micrometer and eight-level structure are presented. The principle of phase iteration algorithm was applied to design the bi-focal DOEs. To reduce the production costs, a complete LIGA process was successfully demonstrated to…
A method to approximate ab initio shielding constants is presented, in which the ab initio density matrix is replaced in the gauge invariant atomic orbital formalism with the density matrix resulting from an effective fragment potential calculation. The resulting first-order density matrix is then iterated to self-con…
We analyze the infrared and Raman spectra (both experimentally and with the aid of quantum chemical calculations) of a series of polyenals which provide us with the fortunate case of a set of polyene chains with one of the end groups consisting of a C=O group which not only does take part in the conjugation but also p…
The following studies report the inhibitory effect produced by chemical constituents of essential oils of three plants used in traditional medicine as anti-inflammatory and analgesic drugs, in vitro, on soybean lipoxygenase L-1 and cyclooxygenase function of prostaglandin H synthase (PGHS), the two enzymes involved in…
We examine the effect of antisite disorder on the magnetic properties of ${\mathrm{Sr}}_{2}{\mathrm{FeMoO}}_{6}$ by means of Monte Carlo simulation of a physically reasonable model that takes into account the origin of the ferromagnetic interactions between Fe ions. With this model, the main experimental features foun…
The density of vibrational states in the terahertz regime of ethanol in both the structural glass and the glassy crystal has been extracted from low-temperature specific heat data published previously via the Tikhonov regulation method. In addition, low-frequency light-scattering (LS) spectra (boson peak) have been me…
Abstract FT-IR and theoretical studies of the d6 and d7-porphyrin carbene complexes revealed that the metal–Ccarbene bond is a double bond in the singlet state, while the metal–Ccarbene bond is a single bond in the multiplet state. Since the radical on the Ccarbene delocalized to the α-carbonyl group, the stretching o…
Charge transfer mechanisms of several conducting polymers and polymer/CdSe nanocrystal composites (hybrid bulk heterojunction composites) were investigated by means of cyclic voltammetry. Potential application of these composites in hybrid light-emitting diodes was discussed. It was found that charge transfer is obser…
The role of mobile interstitial oxygen atoms (${\mathrm{O}}^{0}$) in defect processes in oxides is demonstrated by interconversion between the oxygen dangling bond and the peroxy radical (POR) in ${\mathrm{S}\mathrm{i}\mathrm{O}}_{2}$ glass. Superstoichiometric ${\mathrm{O}}^{0}$ was created by ${\mathrm{F}}_{2}$ lase…
Abstract For Abstract see ChemInform Abstract in Full Text.
Structural properties of the β phase and transport properties of the superionic (α), β and molten phases of Ag3SI are investigated by molecular dynamics simulation (MD), using Vashishta–Rahman (VR)-type potentials. In the β phase, the pair distribution functions are quite different from those in the α phase, because a…
We have studied the behaviour of 20 µm thick PP corona charging electrets, stored before and after they were charged, at various conditions of controlled relative humidity. The electret surface potential was measured for 250 days using a vibrating electrode with compensation. The time dependence of the surface potenti…
Monte Carlo simulation techniques were employed to explore the effect of short-range attraction on the orientational ordering in a two-dimensional assembly of monodisperse spherical particles. We find that if the range of square-well attraction is approximately 15% of the particle diameter, the dense attractive fluid…
We present a (re)investigation of the hexaoxometalates Li(8)MO(6) (M = Sn, Pb, Zr, Hf) and Li(7)MO(6) (M = Nb, Ta, Sb, Bi). Lithium motion and ionic conductivity in the hexaoxometalates were studied using impedance spectroscopy (for Li(7)MO(6), M = Sb, Bi, Ta) and (6)Li and (7)Li solid-state nuclear magnetic resonance…
We report the isotropic-liquid crystalline phase diagram of 3.0 nm x 60 nm CdSe nanorods dispersed in anhydrous cyclohexane. The coexistence concentrations of both phases are found to be lower and the biphasic region wider than the results predicted by the hard rod model, indicating that the attractive interaction bet…
Density functional calculations, within the local density approximation, are used to investigate the isotropic pressure dependence of the geometry and Γ-point phonons of TiO 2 rutile over the range −8.6–8.6 GPa. The TO A 2u mode, which is the c -axis ferroelectric mode, vanishes at GPa, thereby leading to a crystal in…
We present a novel type of nanoreactor suitable for the immobilization of enzymes. The particles used consist of a polystyrene core onto which long chains of poly(acrylic acid) are grafted ("spherical polyelectrolyte brush"). Proteins adsorbed spontaneously onto these particles from aqueous solutions if the ionic stre…
We present a detailed study, within the mean-field approximation, of an impurity band model for III-V diluted magnetic semiconductors. Such a model should be relevant at low carrier densities, below and near the metal-insulator transition. Positional disorder of the magnetic impurities inside the host semiconductor is…
A purely organic, high-spin, and durable polyradical molecule was synthesized: It is based on the non-Kekulé- and non-disjoint design of a pi-conjugated poly(1,2-phenylenevinylene) backbone pendantly 4-substituted with multiple robust arylaminium radicals. 4-N,N-Bis(4-methoxy- and -tert-butylphenyl)amino-2-bromostyren…
The present work employs the full potential linearized augmented plane wave (FP-LAPW) method to calculate the elastic and the bonding properties of the boron compounds BN, BP, BAs and BSb at high pressures. A numerical first principles calculation of the elastic constants is used to obtain C 11 , C 12 and C 44 for the…