Materials Literature
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We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions formalism. A microscopic origin of the experimentally observed current amplification…
NaYF 4:Yb 3+,Er 3+ nanocrystals showing high colloidal solubility in water have been obtained by treating the nanocrystals with 1-hydroxyethane-1,1-diphosphonic acid (HEDP). HEDP attaches to the surface of the nanoparticles and leads to well-separated particles in aqueous solution as verified by IR spectroscopy and dy…
Ceria nanotubes with extended cavities can be obtained by a facile oxidation−coordination-assisted dissolution process of the partially oxidized one-dimensional Ce(OH)3. Moreover, the ceria nanotubes with large cavities and thin walls exhibit excellent reducibility and high oxygen storage capacity, indicating they are…
Crystallographers are increasingly determining structures of protein constructs that include His tags. Many have taken for granted that these tags have little effect on the native structure. This paper surveys and compares crystal structures with and without His tags. It is observed that actual refined tag residues fi…
BACKGROUND: C(60) is a highly insoluble nanoparticle that can form colloidal suspended aggregates in water, which may lead to environmental exposure in aquatic organisms. Previous research has indicated toxicity from C(60) aggregate; however, effects could be because of tetrahydrofuran (THF) vehicle used to prepare ag…
On rough surfaces, two distinct wetting modes can appear. These two states are usually described by the theories of Cassie (drops suspended on top of roughness features) and Wenzel (drops impaled on roughness features). Whereas the wetting transition from the Cassie to the Wenzel state has been relatively well studied…
Formation of Mn-doped ZnSe quantum dots (Mn:ZnSe d-dots) using nucleation-doping strategy was studied systematically and optimized through greener approaches. The resulting d-dots were with high ( approximately 50%) photoluminescence (PL) quantum yield (QY), which was achieved by the controlled formation of small-size…
Nano-twinned copper exhibits an unusual combination of ultrahigh strength and high ductility, along with increased strain-rate sensitivity. We develop a mechanistic framework for predicting the rate sensitivity and elucidating the origin of ductility in terms of the interactions of dislocations with interfaces. Using…
Electron photodetachment spectra provide a wealth of information about the electronic and vibrational level structures of neutral molecules that form stable anions. Experiments carried out for the smallest polyatomic silicon cluster anion (Si3-+hupsilon-->Si3*+e-) show vibrational progressions in six observed electron…
The role of orbital ordering on metal–insulator transition in transition-metal oxides is investigated by the cluster self-consistent field approach in the strong correlation regime. A clear dependence of the insulating gap of single-particle excitation spectra on the orbital order parameter is found. The thermal fluct…
Confluence of NMR for paramagnetic molecules and the complementary density functional theory calculations reveals an anomalous spin-polarization mechanism that is maximized in high-spin d(4) complexes. It is critical to realize this mechanism to correctly rationalize the spin-density distribution around the porphyrin…
Nanoparticles of MnFe 2 O 4 have been synthesized under an induced magnetic field by a hydrothermal process. A strong correlation between the cation distribution and the magnetic properties of MnFe 2 O 4 nanoparticles has been identified. From the results of Mössbauer spectroscopy it has been found that the nanopartic…
Addition of NaCl to the solid-phase fermentation of an Australian isolate of Gymnoascus reessii resulted in enhanced production of chloropolyenylpyrroles, while the addition of NaBr suppressed chloropolyenylpyrrole production in favor of bromo and dechloro analogues. Access to a wider selection of polyenylpyrroles pro…
The production of hydrogen via the partial oxidation of isooctane was evaluated using a variety of Ni−Al 2 O 3 catalysts . The effects of catalyst preparation method, nickel loading, and calcination temperature, as well as the reaction operating conditions (such as reaction temperature and space velocity), on the perf…
Periodic arrays of Ta nanopillars were grown onto patterned substrates by glancing angle sputter deposition at growth temperatures Ts ranging from 200to900°C. The Si substrates were patterned using a colloidal suspension of 260-nm-diameter silica spheres that was dispersed to form a two-dimensional close-packed monola…
Abstract Combined ultrahigh vacuum‐electrochemical (UHV‐EC) methods were utilized to expose polycrystalline iron and mild steel surfaces to 0.01 M NaOH and for the subsequent transfer back to the UHV analysis chamber without exposure to air. X‐ray photoelectron spectroscopy (XPS) was then employed to elucidate a chemi…
A new numerical method is proposed for determining the low-frequency dynamics of the charge carrier coupled to the deformable quantum lattice. As an example, the polaron band structure is calculated for the one-dimensional Holstein model. The adiabatic limit on the lattice, which cannot be reached by other approaches,…
We systematically studied the magnetic and transport properties of the polycrystalline samples of Fe-doped perovskite cobaltites: ${\mathrm{Pr}}_{1\ensuremath{-}y}{\mathrm{Ca}}_{y}{\mathrm{Co}}_{1\ensuremath{-}x}{\mathrm{Fe}}_{x}{\mathrm{O}}_{3}$ ($y=0.3$, $x=0--0.15$; $y=0.45$, $x=0--0.3$) and ${\mathrm{Gd}}_{0.55}{\…
Ferroelectric b-axis oriented BaTi2O5 thin film was successfully prepared on MgO (100) substrates by laser ablation. The effects of substrate temperature (Tsub) and oxygen partial pressure (PO2) on the crystal structure, surface morphology, and dielectric property of the film were investigated. BaTi2O5 thin films were…
KOH sub-molten salt method was studied for preparing potassium titanate whiskers and titanium dioxide by using titaniferous slag as the raw material. The effects of reaction temperature, reaction time, initial KOH concentration and mass ratio of alkali-to-slag on the morphology of the products were investigated. The r…