Search results for "interfaces"
showing 10 items of 1258 documents
Investigations of TiO2 films deposited by different techniques
1991
High refractive TiO2 films deposited by reactive electron beam evaporation, reactive ion plating and dip coating have been characterized by optical spectroscopy, electron spectroscopy for chemical analysis, Rutherford backscattering spectroscopy, nuclear reaction analysis and Raman spectroscopy. The spectral refractive index n exhibits a strong dependence on the deposition conditions. These findings will be connected to variations in density, stoichiometry, hydrogen content (H2O) and binding structure of the layers. A strong correlation is found between optical quantities and microscopic properties of TiO2 films.
Nonlinear hairy layer theory of electrophoretic fingerprinting applied to consecutive layer by layer polyelectrolyte adsorption onto charged polystyr…
1997
The consecutive layer-by-layer adsorption of poly(allylamine hydrochloride) (PAH) and poly(styrenesulfonate) (PSS) on colloidal charged latex particles is investigated by measuring the electrophoretic mobility as a function of pH and ionic strength over a broad range (electrophoretic fingerprinting). Meaningful interpretation of the data required the development of a nonlinear approach to hairy particle electrophoresis including dissociation, adsorption, and association. Steric and electrostatic exclusion of mobile ions from the hairy layer has been considered. Also, the surface conductivity correction is extended to the case of charged hairy layer particles. We deposited up to three polyel…
Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations
2011
article i nfo In this study, we perform first principles simulations on both atomically smooth and nanostructured Ni(111) slabs. The latter contains periodically distributed nickel nanoclusters atop a thin metal film gradually growing from adatoms and serving as a promising catalyst. Applying the generalized gradient approximation within the formalism of the density functional theory we compare the atomic and electronic structures of Ni bulk, as well as both perfect and nanostructured (111) surfaces obtained using two different ab initio approaches: (i) the linear combination of atomic orbitals and (ii) the projector augmented plane waves. The most essential inter-atomic forces between the …
Adhesion and adhesion hysteresis of mica surfaces covered with bola-amphipiles in dry and humid air
1998
Abstract Bola-amphiphiles with spherical hydrophilic chinuclidinium head groups form laterally ordered monolayers on mica by adsorption from solution. To measure the surface adhesion, JKR-type compression/decompression cycles have been performed with the surface forces apparatus (SFA). In an inert atmosphere, the adhesion energy on increasing the contact area is much lower than predicted by wetting experiments. Furthermore, the pronounced adhesion hysteresis varies from sample to sample in a wide range, indicating a defect-rich surface. On increase of the relative humidity (rh), the reproducibility improves and the values for the adhesion energy measured on compression and decompression con…
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations.
2013
We use molecular dynamics simulations in order to understand the microscopic origin of the asymmetric growth mechanism in gold nanorods. We provide the first atomistic model of different surfaces on gold nanoparticles in a growing electrolyte solution, and we describe the interaction of the metal with the surfactants, namely, cetyltrimethylammonium bromide (CTAB) and the ions. An innovative aspect is the inclusion of the role of the surfactants, which are explicitly modeled. We find that on all the investigated surfaces, namely, (111), (110), and (100), CTAB forms a layer of distorted cylindrical micelles where channels among micelles provide direct ion access to the surface. In particular,…
Heat-capacity and neutron-diffraction studies of HD monolayers physisorbed on graphite
1992
Abstract The phase diagram of HD monolayers physisorbed on graphite is studied in detail by using heat-capacity and neutron-diffraction measurements. The following features are observed: At low coverages the system forms a commensurate (C) (√3 × √3)R30° phase and at coverages near monolayer completion an incommensurate (IC) two-dimensional solid phase. The order-disorder transition of the C phase belongs to the three-state Potts universality class. The C-IC transition occurs via two intermediate phases, i.e., the α phase and a novel phase, which is interpreted as an α-IC coexistence region. Though the molecule HD is a strongly incoherent neutron scatterer, for the first time elastic neutron…
Photoinduced phenomena in corona poled polar organic films.
2005
Abstract Organic materials have received considerable attention because of their large dipole moments and optical nonlinearities. The optically induced switching of material properties is important for studying the optoelectronic effects including second harmonic generation. Organic materials for photonic applications contain chromophore dipole which consist of acceptor and donor groups bridged by a delocalized π-electron system. Both theoretical and experimental data show a reversible highly dipolar photoinduced intra molecular charge transfer in betaine type molecules accompanied by change of the sign and the value of the dipole moment. The arrangement of polar molecules in films is studi…
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…
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.