Materials Literature
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An investigation of the pressure induced phase transition from the scheelite phase ( I 4 1 / a , Z = 4) to the fergusonite-like phase ( I 2/ a , Z = 4) and to the LaTaO 4 phase ( P 2 1 / c , Z = 4) of LiYF 4 is presented. Employing density functional theory (DFT) within the generalized gradient approximation, the stru…
Copper oxide (CuO) thin films were deposited using a reactive DC sputtering method for gas sensor applications. The structure of the films determined by means of an x-ray diffraction method indicates that the phase of copper oxide can be synthesized in the total pressure and temperature ranges of 6–8.5 mbar and 151–19…
A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations. By the appropriate mapping of length and time units from LB to MD, the velocity field as obtaine…
Vortex dynamics in a restricted geometry is considered for a magnetic system consisting of ferromagnetic cylindrical dots. To describe the vortex dynamic susceptibility and relaxation the equation of motion for the vortex center position is applied. The dependencies of the vortex dynamic susceptibility and resonance l…
Electronic and magnetic properties of the fcc Americium (001) surface have been investigated via full-potential all-electron density-functional electronic structure calculations at both scalar and fully relativistic levels. Effects of various theoretical approximations on the fcc Am (001) surface properties have been…
We grow Fe film on (4 by 2)-GaAs(100) at low temperature, (~ 130 K) and study their chemical structure by photoelectron spectroscopy using synchrotron radiation. We observe the effective suppression of As segregation and remarkable reduction of alloy formation near the interface between Fe and substrate. Hence, this s…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of th…
The atomic and electronic structure, formation energy, and the energy barriers for migration have been calculated for the neutral O vacancy point defect ($F$ center) in cubic $\mathrm{Sr}\mathrm{Ti}{\mathrm{O}}_{3}$ employing various implementations of density functional theory (DFT). Both bulk and $\mathrm{Ti}{\mathr…
Cores and effect: Using different temperature-sensitive polymers a core–shell microgel is prepared, which at intermediate temperatures has a shell with a higher segment density Φ than the core (see radial density profiles: core (red), shell (blue)). More detailed information is obtained from small-angle neutron scatte…
The extinction spectra of spherical gold nanoparticles suspended in a homogeneous media were measured and the results were adjusted with Mie's theory together with an appropriate modification of the optical properties of bulk material considering the limitation that introduces the size of nanoparticles on the dielectr…
Free-radical polymerization of an imidazolium ion-based ionic liquid bearing a methacrylate group, gelling with single-walled carbon nanotubes (SWNTs), allows fabrication of a mechanically reinforced, electroconductive soft material (bucky plastic). A film sample of this material displays an excellent conductivity of…
A sweeping success: The surface-initiated, atom-transfer radical polymerization of [2-(methacryloyloxy)ethyl]dimethyl(3-sulfopropyl)ammonium hydroxide (MEDSAH) on silicon and gold surfaces leads to homogeneous and patterned brushes of poly-MEDSAH. The association state of the zwitterionic side-groups is determined (se…
Like a color palette: A naphthalenediimide-based organogel colorimetric sensor allows recognition of the positional isomers of dihydroxynaphthalene in the gel phase with the naked eye. Intercalation of the dihydroxynaphthalene into the gel matrix produces a donor–acceptor interaction, which gives the gel a distinct co…
Plectonema boryanum UTEX 485, a filamentous cyanobacterium, has been reacted with aqueous Au(S(2)O(3))(2)(3)(-) and AuCl(4)(-) solutions ( approximately 400-550 mg/L Au) at 25-100 degrees C for up to 1 month and at 200 degrees C for 1 day. The interaction of cyanobacteria with aqueous Au(S(2)O(3))(2)(3)(-) promoted th…
Three structurally diverse polymers of intrinsic microporosity reversibly adsorb significant quantities of hydrogen (1.4–1.7 % by mass at 77 K) and represent the first examples of a new type of purely organic hydrogen storage material, which can be tailored to meet the specific requirements of hydrogen physisorption.
When rain falls on lotus leaves water beads up with a high contact angle. The water drops promptly roll off the leaves, collecting dirt along the way. This self-cleaning ability or lotus effect has, in recent years, stimulated much research effort worldwide for a variety of applications ranging from self-cleaning wind…
Uniform and highly surface-enhanced Raman spectroscopic (SERS)-active substrates have been fabricated using Ag nanoparticle arrays with unprecedented small tunable gaps. The dependence of the enhancing capability of the substrate on the gap size provides quantitative evidence for the collective SERS effect and confirm…
We have designed and synthesized a new hydrogelator Nap-FFGEY (1), which forms a supramolecular hydrogel. A kinase/phosphatase switch is used to control the phosphorylation and dephosphorylation of the hydrogelator and to regulate the formation of supramolecular hydrogels. Adding a kinase to the hydrogel induces a gel…
This work presents a detailed analysis of enhanced Raman scattering of the pyridine-Ag(20) model system using time-dependent density functional theory. A consistent treatment of both the chemical and electromagnetic enhancements (EM) is achieved by employing a recently developed approach based on a short-time approxim…
Multifunctional nanoporous thin films have been fabricated from layer-by-layer assembled silica nanoparticles and a polycation. The resultant multilayer films were found to exhibit both antifogging and antireflection properties. The antifogging properties are a direct result of the development of superhydrophilic wett…