Materials Literature
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We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and it gives the result which is very closed to experimental results. The linear m…
We investigated with synchrotron x-ray diffraction and reflectometry the formation of structural domains in the near-surface region of single crystalline ${\text{SrTiO}}_{3}$ (001) substrates with ${\text{Y}}_{0.6}{\text{Pr}}_{0.4}{\text{Ba}}_{2}{\text{Cu}}_{3}{\text{O}}_{7}/{\text{La}}_{2/3}{\text{Ca}}_{1/3}{\text{Mn…
Polyvinylidene difluoride (PVDF) solutions containing a very low concentration of single-walled carbon nanotubes (SWCNTs) and multiwalled carbon nanotubes (MWCNTs) of similar surface chemistry, respectively, were electrospun, and the nanofibers formed were collected using a modified rotating disk collector. The polymo…
The transformation optics technique is employed in this paper to design two optical devices - a two-dimensional polarization splitter and a three-dimensional polarization rotator for propagating beams. The polarization splitter translates the TM- and the TE-polarized components of an incident beam in opposite directio…
This paper is concerned with the use of the nonlocal Timoshenko beam model for free vibration analysis of single-walled carbon nanotubes (CNTs) including the thermal effect. Unlike the Euler beam model, the Timoshenko beam model allows for the effects of transverse shear deformation and rotary inertia. These effects b…
Monodisperse Au, Ag, and Au 3 Pd nanoparticles (NPs) with narrow size distribution are prepared by direct reaction of the related metal salt with oleylamine in toluene. Oleylamine serves as both a reducing agent and a surfactant in the synthesis. The sizes and shape of these NPs are tuned by reaction temperatures. The…
Doped one-dimensional (1D) conjugated polymers, such as polyacetylene, have a conductivity of some metals, like copper. We show that when this polymer is asymmetrically doped, unexpected properties are revealed, when compared to the behavior of the symmetrically standard doped systems (SDS). Depending on the level of…
A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which discriminates Cooper pair singlets from triplets, is applied to two quantum liquids coupl…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstra…
A series of bistridentate ruthenium(II) polypyridyl-type complexes based on the novel 2,6-di(quinolin-8-yl)pyridine (dqp) ligand have been synthesized and their photophysical properties have been studied. The complexes are amenable to substitution in the 4-position of the central pyridine with conserved quasi-C2v symm…
The preparation of nanoporous size-selective hypercrosslinked polymer networks containing 37−92% of pores small enough for hydrogen adsorption but too small to allow penetration of nitrogen has been studied. Polyaniline and diaminobenzene were coupled with diiodobenzene and tribromobenzene using Ullman and Buchwald sy…
The biological application of up-converting rare-earth nanophosphors (UCNPs) is still restricted because of unfavorable surface properties. Herein, the development of a simple, effective, and versatile method for converting hydrophobic UCNPs into amphiphilic ones, based on epoxidation of the surface oleic acid (OA) li…
The Gram-negative, facultative chemolithoautotrophic bacterium Ralstonia eutropha has been intensively investigated for almost 50 years. Today it is the best studied 'Knallgas' bacterium and producer of poly(3-hydroxybutyric acid). This polyester provides the basis for renewable resource-based biodegradable plastic ma…
Ordered nanocrystalline mesoporous cerium oxide was successfully synthesized using MCM-48 molecular sieves as a hard template. The long-range ordered mesostructure was characterized by low-angle and wide-angle X-ray diffraction (XRD), N 2 adsorption−desorption technique, and transmission electron microscopy (TEM), and…
In this Letter, we show using both a quasi-static model and discrete dipole approximation simulations of nanoparticle pairs that the surface plasmon resonance shift resulting from the electromagnetic coupling between noble metal nanoparticles increases with an increase in the dielectric constant of the medium. As the…
CdS quantum dots (QDs) were self-assembled onto a mesoscopic TiO2 film and used as a seed layer to induce the nucleation and growth of CdSe in the followed CBD process. The SAM-CdS-QD-layer contributes a TiO2/CdSe interface with superior ability in inhibiting the charge recombination. After improvement by a surface pa…
Reproducible switching of the polymorph-dependent excited-state intramolecular proton-transfer (ESIPT) luminescence of an imidazo[1,2-a]pyridine between blue-green and yellow (see picture) is achieved by thermal control of its solid-state molecular packing. Thus, ESIPT is a promising mechanism for packing-to-luminesce…
We found that very thin carbon nanotube films, once fed by sound frequency electric currents, could emit loud sounds. This phenomenon could be attributed to a thermoacoustic effect. The ultra small heat capacity per unit area of carbon nanotube thin films leads to a wide frequency response range and a high sound press…
Defects change essentially not only the electronic properties but also the chemical properties of graphene, being centers of its chemical activity. Their functionalization is a way to modify the electronic and crystal structure of graphene, which may be important for graphene-based nanoelectronics. Using hydrogen as a…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, and they form tetrahedral crystals and tetrahedral amorphous phases. The common feature to water, silicon, and carbon is the formation of…