Materials Literature
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The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) $\mathrm{Mn}{\mathrm{Sb}}_{2}{\mathrm{S}}_{4}$ were investigated with ab initio calculations in the local spin density approximation to the density functional theory. An analysis of the electronic properties and of the chemical bonding is prov…
▪ Abstract We review here the theory of the early stages of oxidation of the (110) surface of Ni 1−x Al x , based on ab initio calculations using a plane-wave pseudopotential method. The clean surface and several oxidized surfaces have been investigated, with oxygen coverages up to 2ML of oxygen (1ML = 3 O atoms per 2…
The physics of organic semiconductors is dominated by the effects of energetic disorder. We show that image forces reduce the electrostatic component of the total energetic disorder near an interface with a metal electrode. Typically, the variance of energetic disorder is dramatically reduced at the first few layers o…
The amplitude of the roughness-induced energetic disorder at the metal/organic interface is calculated. It was found that for moderately rough electrodes, the correction to the electrostatic image potential at the charge location is small. For this reason, roughness-induced energetic disorder cannot noticeably affect…
With the Su-Schrieffer-Heeger model involving the effects of solvent polarization and external electric field, we show that bipolaron maybe more stable than two polarons when a dication induced into a DNA stack. Under the high electric field, the dication can move quite a long distance through the DNA by a series of h…
A novel class of monodisperse conjugated polymer nanoparticles have been readily prepared by the facile reprecipitation of poly{1,3-bis[2-(3-alkylthienyl)]azulene} or poly{1,3-bis[2-(3-alkoxythienyl)]azulene}. The multicomponent poly(bithiophene-alt-azulene) macromolecules were efficiently self-assembled into a wide r…
Performance and characteristics of a band-pass photon detector using acetone gas and CaF_2 window (acetone/CaF_2) have been studied and compared with an ethanol/MgF_2 detector. The optimal operating conditions are found to be 4 mbar acetone pressure and 745+/-20 V anode voltage. The count rate obtained by us is about…
[reaction: see text]. Electrochemical oxidation of diarylethene derivatives induced cyclization or cycloreversion reactions. The reaction mechanism was studied with CV, absorption spectra, and theoretical calculation.
We give a concise axiomatic introduction into the fundamental structure of classical electrodynamics: It is based on electric charge conservation, the Lorentz force, magnetic flux conservation, and the existence of local and linear constitutive relations. The {\it inhomogeneous} Maxwell equations, expressed in terms o…
The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation with the projected augmented wave method. Phonon dispersion relations in a 3x1…
The present study is aimed at investigating structure, dispersibility, and crystallinity of poly(3-hydroxybutyrate) (PHB) and poly( l -lactic acid) (PLLA) blends by using FT-IR microspectroscopy and differential scanning calorimetry (DSC). Four kinds of PHB/PLLA blends with a PLLA content of 20, 40, 60, and 80 wt % we…
Pure phase CeO 2 nanorods (about 40–50 nm in diameter and 0.3–2 µm in length) were synthesized through a solvothermal synthesis method. The addition of ethylenediamine is critical to obtain CeO 2 nanorods. Other experimental conditions, such as the solvent composition, surfactant and the cerium source precursor were o…
Mesoporous carbon with graphitic pore walls is highly desired in many electrochemical applications such as fuel cells and lithium ion batteries. In this study, ordered graphitic mesoporous carbon was prepared by chemical vapor deposition (CVD) of benzene in the pores of mesoporous SBA-15 pure-silica template without l…
Polyelectrolyte film fabrication by successive spraying of polycation and polyanion solutions is described and compared to classic dipping. The poly(styrenesulfonate)/poly(allylamine) system is examined in detail. The influence of various parameters such as spraying time, polyelectrolyte concentration, and effect of f…
Magnetoelectric phase diagrams have been investigated for rare-earth manganites with orthorhombically distorted perovskite structure, $R{\mathrm{MnO}}_{3}$ ($R=\mathrm{Gd}$, Tb, and Dy). A variety of magnetic and electric phases emerge with varying $R$-site ion, temperature, and magnetic field in these systems. The ma…
The optical band gap of ZnO thin films deposited on fused quartz by metal-organic chemical-vapor deposition was studied. The optical band gap of as-grown ZnO blueshifted from 3.13to4.06eV as the growth temperature decreased from 500to200°C. After annealing, the optical band gap shifted back to the single-crystal value…
The frequency characteristics of a lighting element using carbon nanotube-based composite as cold-cathode material were studied. A delay response characteristic and a cutoff frequency have been observed. Furthermore, the dependence of cutoff frequency on the structural parameters of the electron gun of the lighting el…
Doping of La(2)O(3) crystallites with Ca(2+) ions significantly enhances the intrinsic rate of NO reduction by CH(4) in the presence of 5% O(2) at 550 degrees C compared to pure La(2)O(3) and CaO solids, while the opposite is true after doping of CaO with La(3+) ions. It was found that the 5 wt % La(2)O(3)-95 wt % CaO…
The pressure's off: The coupling of propylene (1) to generate benzene (2) at 70 °C and atmospheric pressure was observed together with propylene hydrogenation and oxygenation on titania-supported Pd nanoclusters (in green). The catalysts consist predominately of metallic Pd0. The selectivity of benzene formation is de…
The linear and nonlinear optical properties of trans-cisoïd saturated and unsaturated polyaminoborane/polyphosphinoborane alternating copolymers are studied at the MP2/6-311G(2d)//PBE0/6-31G(2d) level of approximation, by using the increasingly large oligomer series methodology. We report the evolution with chain leng…