Materials Literature
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Nitrous oxide activation by CO in the presence of platinum and rhodium monocations was elucidated by density functional methods for ground and first excited states. Platinum and rhodium cations fulfill the thermodynamic request for the oxygen-atom transport that allows the catalytic cycle to be completed, but actually…
The structural positions and dynamics of water molecules in the interlayer of normal 11 Å tobermorite were analyzed based on <em>ab initio</em> molecular dynamics simulations. The calculated structural parameters of the tobermorite building blocks are in good agreement with the results of X-ray diffraction and EXAFS m…
Three approaches to controlling liquid crystal (LC) pre-tilt angle in a cell are demonstrated using a polyimide (PI) alignment layer on substrates, in the form of a mixture of horizontal (H) and vertical (V) polyimides. The concentration ratio of H- to V-PI, baking temperature, and rubbing strength influence the pre-t…
Abstract FT‐IR and FT‐Raman spectra of benzoic acid (BA) and 3,5‐dichloro salicylic acid (SA) have been recorded in the regions of 4000–400 and 4000–50 cm −1 respectively. The spectra were interpreted with the aid of normal coordinate analysis following the full structure optimizations and force field calculations bas…
We report an extensive first-principles investigation of a both exohedral and endohedral Ti decorated BC 4 N nanotube for hydrogen storage. The results reveal that an endohedral capping of Ti is energetically favorable compared to exohedral capping, albeit marginally by ∼0.1−0.4 eV/Ti atom. However, this endohedral in…
As light-emitting fillers for functional transparent polymer nanocomposites as encapsulating materials for solid-state lighting, nanoparticles should have a high emission intensity and a matching refractive index with polymer resin. In this work, ZnO quantum dots (QDs)/SiO 2 (Z-S) nanocomposite particles with a prescr…
We report fluorescence of single semiconductor nanorods (NRs) and few-NR clusters, correlated with transmission electron microscopy for direct determination of the number of NRs present in a single fluorescent source. For samples drop-cast from dilute solutions, we show that the majority of the blinking sources (appro…
Abstract We present X‐ray diffraction and Raman spectroscopy studies of Ni‐doped ZnO (Zn 1− x Ni x O, x = 0.0, 0.03, 0.06, and 0.10) ceramics prepared by solid‐state reaction technique. The presence of the secondary phase along with the wurtzite phase is observed in Ni‐doped ZnO samples. The E 2 (low) optical phonon m…
Porous polyoxometalate nanocapsules of Keplerate type are known to exhibit the functionality of biological ion channels; however, their use as an artificial ion channel is tempered by the high negative charge of the capsules, which renders their spontaneous incorporation into a lipid bilayer membrane unlikely. In this…
We present the results of molecular dynamics simulation of the thermomechanical behavior of Wyoming-type Na + -montmorillonite (MMT) with water intercalates. Montmorillonite is commonly used as a filler in polymer−clay nanocomposites, and calculation of the elastic properties of the composite requires accurate knowled…
The exchange couplings in [{Dy(hfac)3}2Cu(dpk)2] and [{Dy(hfac)3}2Ni(dpk)2(py)2] (Hdpk = di-2-pyridyl ketoxime) were precisely evaluated by high-frequency electron paramagnetic resonance and pulsed-field magnetization studies, giving J(Dy-Cu)/kB = -0.126 K and J(Dy-Ni)/kB = +0.031 K.
Nanocomposite materials consisting of CoFe2O4 magnetic nanoparticles and a polyethylene glycol-acrylamide gel matrix have been synthesized. The structure of such materials was studied by means of small-angle scattering of X-rays and polarized neutrons, showing that the CoFe2O4 nanoparticles were successfully and homog…
Notwithstanding the success of polymer−carbon nanotube (CNT) nanocomposites, a solid understanding of the impact of external perturbations, including temperature and stress, on the electrical response, its reproducibility, and the subsequent relationship to the topology of the percolative morphology and molecular deta…
Abstract Surface‐enhanced Raman scattering (SERS) spectra of 2‐amino‐5‐nitropyridine (ANP) adsorbed on colloidal silver triangular nanoplates were obtained using samples with different mean sizes and surface plasmon frequencies. The relative SERS enhancement factor for each sample was determined by the analysis of the…
Utilizing crystalline−amorphous block copolymers, such as in the case of polystyrene- block -poly(ethylene oxide) (PS- b -PEO), under a large amplitude shear process provides an opportunity for investigating crystal growth and orientation within nanoconfinements at different supercoolings. However, the internal stress…
The CO oxidation on the Au(321) surface was investigated using spin polarized density functional theory based calculations within the GGA-PW91 exchange-correlation functional. This was done by studying separately the adsorption of isolated CO or CO 2 and also the coadsorption of CO + O or CO + O 2 on the Au(321) surfa…
Abstract Unripe coconut fibers were used as fillers in a biodegradable polymer matrix of starch/ethylene vinyl alcohol (EVOH)/glycerol. The effects of fiber content on the mechanical, thermal, and structural properties were evaluated. The addition of coconut fiber into starch/EVOH/glycerol blends reduced the ductile b…
Carbon materials have been at the forefront of hydrogen storage research. However, without improvements in the hydrogen binding strength, as provided by transition-metal dopants, they will not meet practical targets. We performed ab initio density functional theory simulations on titanium-atom dopants adsorbed on the…
We performed the dc resistivity and the ZF 75As-NMR measurement of BaFe2As2 under high pressure. The T-P phase diagram of BaFe2As2 determined from resistivity anomalies and the ZF 75As-NMR clearly revealed that the SDW anomaly is quite robust against P.
Dinuclear europium(III) complexes of the macrocycles 1,3-bis[1-(4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane]-m-xylene (1), 1,4-bis[1-(4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane]-p-xylene (2), and mononuclear europium(III) complexes of macrocycles 1-methyl-,4,7,10-tris(carbamoylmethyl)-…