Search results for "Faces"
showing 10 items of 3167 documents
Semi-empirical simulations of surface relaxation for perovskite titanates
2000
The (100) and (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskite thin films. By means of a semi-empirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments are calculated for all possible surface terminations. Our results for the (100) surface structure are in good agreement with ab-initio plane-wave pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO-terminated (110) surfaces is found to be much larger than that for the (100) surface. In contrast, the surface energy for the asymmetric O termination, where outermost…
Ultrafast Twisting of the Indoline Donor Unit Utilized in Solar Cell Dyes: Experimental and Theoretical Studies
2015
Previous time-resolved measurements on D149, the most-studied dye of the indoline family, had shown a fast time-component of 20–40 ps that had tentatively been attributed to structural relaxation. Using femtosecond transient absorption, we have investigated the isolated indoline donor unit (i.e., without acceptor group) and found an ultrafast decay characterized by two lifetimes of 3.5 and 23 ps. Density functional theory calculations show π-bonding and π*-antibonding character of the central ethylene group for the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO), respectively. The LUMO is localized on the flexible vinyl-diphenyl region of the donor unit and a twist…
Template induced crystallization of biominerals on self-assembled monolayers of alkylthiols
1998
Abstract We have studied the templated crystallization of the three polymorphs of calcium carbonate on self-assembled monolayers of ω -substituted alkylthiols on gold surfaces. Our interest has been to model biomineralization processes by examining the effect of structured organic templates on heterogeneous nucleation at the inorganic–organic interphase. The crystallization of the three polymorphs was carried out from solution at two different temperatures. The crystals that were formed on the surface were examined using scanning electron microscopy. Phase quantification was achieved through Rietveld analysis of the X-ray diffraction profiles. This study provides significant clues on factor…
Calculations of the atomic structure of the KNbO3 (110) surface
2000
Abstract The O-terminated KNbO 3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.
Characterization of MCM-48 Materials
2000
Mesoporous molecular sieves of MCM-48 type were prepared by conventional hydrothermal and novel room temperature syntheses. Scanning electron microscopy (SEM) studies have shown that nonagglomerate...
Fast microscopic method for large scale determination of structure, morphology, and quality of thin colloidal crystals.
2006
We present a novel fast microscopic method to analyze the crystal structures of air-dried or suspended colloidal multilayer systems. Once typical lattice spacings of such films are in the range of visible light, characteristic Bragg scattering patterns are observed. If in microscopic observations these are excluded from image construction, a unique color coding for regions of different structures, morphologies, and layer numbers results. Incoherently scattering defect structures, however, may not be excluded from image construction and thus remain visible with high resolution.
Long lived photoinduced charges in donor-acceptor anthraquinone substituted thiophene copolymers
2006
The photoinduced charge-transfer properties of a series of polyalkylthiophene copolymers, carrying anthraquinone substituents covalently linked to the conjugated backbone, have been studied in the solid state by photoinduced absorption (PA) and light-induced electron spin resonance (LESR) spectroscopy. The measurements indicate the formation of metastable charges arising from the photoinduced electron transfer from the polythiophene backbone to the anthraquinone moieties. At low temperatures (below 200 K), long-lived persistent charges are formed, exhibiting lifetimes that extend for several minutes; their recombination kinetics has been studied by following the formation and decay of the P…
Physicochemical Investigation of Lightfast AgCl and AgBr Nanoparticles Synthesized by a Novel Solid−Solid Reaction
2003
Small size AgX (X = Br, Cl) nanoparticles have been synthesized by a novel solid−solid reaction performed by mixing two dry dispersions of AgNO3 and KX nanoparticles in AOT/n-heptane solutions. UV−vis investigation ascertained that formation of nanosized particles taking place after the mixing process is fast and complete. Microcalorimetric measurements of the thermal effect coupled with the mixing process suggest the occurrence of confinement effects and adsorption of the surfactant molecules at the nanoparticle surface, hinting at formation of charged nonstoichiometric surfactant-coated nanoparticles. The analysis of SAXS spectra shows that salt-containing AOT reversed micelles are slight…
Elastohydrodynamic Collision of Two Spheres Allowing Slip on Their Surfaces.
2000
Our goal is to study theoretically the effect of deformation on the collision of two solid spheres allowing slip on their surfaces. The deformed shape of the solid surface is determined via an asymptotic technique assuming that deformation is small compared with the separation between the surfaces. It has previously been shown that the slippage makes collision possible even without any surface attractive force. Here we demonstrate that even a small amount of deformation can preclude spheres from coagulation. Copyright 2000 Academic Press.
Profiling of RNA modifications by multiplexed stable isotope labelling
2014
The combination of (15)N/(13)C stable isotope labelling (SIL) and LC-MS/MS revealed a total of 52 modifications in RNA from E. coli and yeast, including 10 previously undescribed modifications. Two modifications, N-ribosylnicotinamide and 2-methylthioadenosine, were newly detected in species hitherto thought not to contain these modifications.