Materials Literature
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Effects of lattice distortion on the magnetic ground state of ${\mathrm{YTiO}}_{3}$ and ${\mathrm{LaTiO}}_{3}$ are investigated on the basis of accurate tight-binding parametrization of the ${t}_{2g}$ electronic structure extracted from the local-density approximation. The complexity of these compounds is related with…
Time resolved spin-polarized electron photoemission spectra are investigated as a function of excitation pulse energy for the heterostructures with a single strained layer and with a strained-well superlattice. At an average current exceeding 10 nA the emission pulse profiles are modified by the space charge pulse exp…
It is shown that the standard expression for the diffusive flux in a semiconductor can be transformed to the flux from the Einstein-Smoluchowski equation after making use of the "Einstein identities". Later, it is possible to use a transformation introduced in: S. Piekarski: "On the modified Fick law and its potential…
The fragmentation of a two-dimensional circular disc by lateral impact is investigated using a cell model of brittle solid. The disc is composed of numerous unbreakable randomly shaped convex polygons connected together by simple elastic beams that break when bent or stretched beyond a certain limit. We found that the…
In this work, we report a room temperature wet-chemical approach to synthesize highly regulated, monodispersed ZnO nanorods and derived hierarchical nanostructures. In particular, ZnO has been prepared into single-crystalline conical or prismatic nanorods, and various hierarchical structures such as hexagonally branch…
Density functional theory calculations are performed for the adsorption of O2, coadsorption of CO, and the CO+O2 reaction at the interfacial perimeter of nanoparticles supported by rutile TiO2(110). Both stoichiometric and reduced TiO2 surfaces are considered, with various relative arrangements of the supported Au par…
Poly(divinylbenzene) emulsion-derived (PolyHIPE) solid foams prepared with porogens (toluene, chlorobenzene, (2-chloroethyl)benzene, 1,2-dichlorobenzene, and 1-chloro-3-phenylpropane) in the oil phase have morphologies and surface areas that are strongly influenced by the nature of the porogen. For the case where the…
The atomic and electronic structure of (111), (110), and (100) surfaces of ceria (CeO2) were studied using density-functional theory within the generalized gradient approximation. Both stoichiometric surfaces and surfaces with oxygen vacancies (unreduced and reduced surfaces, respectively) have been examined. It is fo…
This article presents a topical review of coarse grain simulation techniques. First, we motivate these techniques with illustrative examples from biology and materials science. Next, approaches in the literature for increasing the efficiency of atomistic simulations are mentioned. Considerations related to a specific…
The high affinity of Ag+ for DNA bases has enabled creation of short oligonucleotide-encapsulated Ag nanoclusters without formation of large nanoparticles. Time-dependent formation of cluster sizes ranging from Ag1 to Ag4/oligonucleotide were observed with strong, characteristic electronic transitions between 400 and…
The opening presentation at the symposium '55 years of ferroelectrics' reflected on Eric Cross's early years in the UK, at the University of Leeds and subsequently at the Electrical Research Association. He worked first on barium titanate, in the mid 1940s a brand new material, and later on sodium niobate and the ther…
Abstract Mesoporous silicas MCM-41 with larger and variable pore size were synthesized hydrothermally by using cetyltriethylammonium bromide (CTEAB) which has a larger hydrophilic head-group compared to cetyltrimethylammonium bromide (CTAB) as templating agent. Various factors such as surfactant and silica molar ratio…
Electroluminescence (EL) in an electrolyte-insulator-semiconductor system is used to study oxide layers in Si-SiO 2 -Si 3 N 4 and Si-SiO 2 structures prepared using various techniques. The EL spectra of all the structures contained the 2.7-eV emission band characteristic of the radiative relaxation of excited sililene…
The interaction of an Ar ion with a C 60 @C 240 @C 540 carbon onion and an Ar ion beam with a C 60 @C 240 @C 540 @C 960 carbon onion are studied by molecular dynamics. The energy threshold for the formation of a vacancy in a pentagon of the onion fullerene shell is examined in two temperature regimes (300 and 1000 K).…
The power flow across a closed surface containing moving media is considered using the Poynting theorem. Various components of this power are identified with known expressions. The effects of hysteresis are considered in a linearized form by assuming hypothetical relations between field vectors. These relations result…
When a sandwich structure is subjected to transverse loads, the face sheets carry bending moments as tensile and compressive stresses and the core carries transverse forces as shear stresses. The core is typically the weakest component of the structure and is the first to fail in shear. In this study the shear fatigue…
Abstract A tetranucleating macrocyclic ligand with four endogenous phenolic groups is obtained by the condensation of 3-aminomethyl-5-methylsalicylaldehyde in the presence of metal ion as two tetranuclear NiII complexes, [Ni4(L)(OH)(H2O)4](ClO4)3 (1) and [Ni4(L)(O)(dmf)4](ClO4)2 (2), and a dinuclear MnIII complex, [Mn…
The transient behavior of homeotropic-planar relaxation in surface stabilized cholesteric liquid crystals bounded by parallel substrates has been investigated both experimentally and numerically. By monitoring the evolution of transient transmittance, we observe that the homeotropic-planar relaxation after the electri…
Protein TT0402 from Thermus thermophilus HB8 exhibits about 30-35% sequence identity with proteins belonging to subgroup IV in the aminotransferase family of the fold-type I pyridoxal 5'-phosphate (PLP)-dependent enzymes. In this study, we determined the crystal structure of TT0402 at 2.3 A resolution (R(factor) = 19.…
iamonds, whether rough or cut (figure Gemological laboratories routinely evaluate the carat weight, color, clarity, and cut characteristics of faceted diamonds, and record them on a report that serves not only as a basis for the gem's value, but also as a record that can help in the later identification of a stone. Th…