Materials Literature
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The electronic structures and properties of heterointerfaces in the perovskite oxide superlattices ${\mathrm{LaAlO}}_{3}∕{\mathrm{SrTiO}}_{3}\phantom{\rule{0.3em}{0ex}}[001]$ are presented using the first-principles all-electron full-potential linearized augmented plane-wave (FLAPW) method. Superlattices with three ty…
Natural biodegradable polymers were processed by different techniques for the production of porous structures for tissue engineering scaffolds. Potato, corn, and sweet potato starches and chitosan, as well as blends of these, were characterized and used in the experiments. The techniques used to produce the porous str…
The electronic energy barriers of surface reactions pertaining to the mechanism of the electrooxidation of methane on Pt (111) were estimated with density functional theory calculations on a 10-atom Pt cluster, using both the B3LYP and PW91 functionals. Optimizations of initial and transition states were performed for…
The structure of strontium barium niobate crystals SrxBa1-xNb2O6 is comprehensively studied in the whole range of the tetragonal tungsten bronze phase (x=0.32-0.82) using both powder and single-crystal X-ray diffraction measurements. Unit-cell parameters, density, site-occupancy factors and interionic distances show a…
The electronic structure of the nanolaminated transition metal carbide ${\mathrm{Ti}}_{2}\mathrm{Al}\mathrm{C}$ has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti $L$, C $K$, and Al $L$ emission spectra are compared with calculated spectra using ab initio density-functional theor…
Ordered hierarchal porous materials made via the “breath figure” technique are prepared from solutions of poly(dimethylsiloxane)-based star polymers. The successful formation of regular porous materials on ordered nonflat substrates (see figure and inside cover) is described. The materials are used as soft lithography…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE) functional but can be systematically varied using one parameter. This gives the possib…
The first example of neural stimulation through a SWNT material assembled by layer-by-layer deposition is described (see figure). Excitation by lateral currents in the nanotube coating results in the opening of voltage-dependent Na+ ion channels. The experimental observations indicate the possibility of engineering of…
Starbon mesoporous materials were synthesized after pyrolysis of expanded starch and subsequently functionalised with sulfonated groups, providing highly active and reusable materials in various acid catalysed reactions.
We study the effect of a structural nanoconstriction on the coherent transport properties of otherwise ideal zigzag-edged infinitely long graphene ribbons. The electronic structure is calculated with the standard one-orbital tight-binding model and the linear conductance is obtained using the Landauer formula. We find…
We carry out a detailed analysis of the short-wave (semiclassical) approximation for the linear equations of the elasticity in a smoothly inhomogeneous isotropic medium. It is shown that the polarization properties of the transverse waves are completely analogous to those of electromagnetic waves and can be considered…
We implement substrate rotation in a 2+1 dimensional solid-on-solid model of ion beam sputtering of solid surfaces. With this extension of the model, we study the effect of concurrent rotation, as the surface is sputtered, on possible topographic regions of surface patterns. In particular we perform a detailed numeric…
From the fundamental requirement of causality, we derive a rigorous criterion of negative refraction (left-handedness). This criterion imposes the lower limits on the electric and magnetic losses in the region of the negative refraction. If these losses are eliminated or significantly reduced by any means, including t…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An environment-dependent partitioning of the system total energy into atomic contributions allows u…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and nanocomposite amorphous carbon (na-C). A universal bulk-modulus versus density curve is ob…
Taking into account the structural transition and long-range interaction (lattice effect), we resort to the Ewald-Kornfeld formulation and developed Maxwell-Garnett theory for uniaxially anisotropic suspensions to calculate the effective permeability of inverse ferrofluids. And we also consider the effect of volume fr…
Nanocomposites consisting of a metal core, a silica-spacer shell with controlled thickness, and a dye-labelled shell were synthesized and separation distance dependent fluorescence enhancement of fluorescein isothiocyanate by silver nanoparticles was studied; the results indicated an optimum enhancement of 4.8 times w…
Solvent−gelator interactions play a key role in mediating organogel formation and ultimately determine the properties of the gel. The effect of solvent on organogel formation was investigated in selected ester, ketone, and alcoholic solvents using unique symmetrical trehalose diesters as gelators. In solvents of the s…
The ability of polymers to move actively in response to an external stimulus such as heat or light is of high scientific and technological significance. In any instance stimuli-responsive effects on the molecular level are converted into macroscopic movement, whereby generally two different moving behaviors have to be…
Wet foams are used in many important technologies either as end or intermediate products. However, the thermodynamic instability of wet foams leads to undesired bubble coarsening over time. Foam stability can be drastically improved by using particles instead of surfactants as foam stabilizers, since particles tend to…