Materials Literature
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An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the Brillouin zone) basis set for the expansion of the electronic orbitals. Consider…
The semi-classical Lifshitz-Kosevich (LK) description of quantum oscillations is extended to a multiband two-dimensional Fermi liquid with a constant number of electrons. The amplitudes of novel oscillations with combination frequencies, recently predicted and observed experimentally, are analytically derived and comp…
An approach is proposed to determine parameters of homogeneous and inhomogeneous broadening for reflection lines of quasi-two-dimensional excitons in semiconductor quantum well structures. A phenomenological model is developed taking into account fluctuations of the exciton energy which are expected to cause inhomogen…
Constitutive equations are derived for the viscoelastoplastic response of amorphous glassy polymers at isothermal loading with small strains. A polymer is treated as an ensemble of cooperatively relaxing regions (CRR) which rearrange at random times as they are thermally agitated. Rearrangement of CRRs reflects the vi…
Nanometer-sized metal particles (e.g., gold and silver) are certain to be important fundamental building blocks of future nanoscale electronic and optical devices. However, there are numerous challenges and questions which must be addressed before nanoparticle technologies can be implemented successfully. For example,…
The complete crystallography of a one-dimensional crystal of potassium iodide encapsulated within a 1.6-nanometer-diameter single-walled carbon nanotube has been determined with high-resolution transmission electron microscopy. Individual atoms of potassium and iodine within the crystal were identified from a phase im…
1. The scope of process development 2. Strategy for process development 3. Pre-reaction equilibria 4. Competing reactions in homogeneous media 5. Mixing effects in pseudo-homgeneous systems 6. Equilibria in multiphase systems 7. Dispersion and mass transfer in multiphase systems 8. Mass-transfer and reaction in two-ph…
Bis-thiazolium salts, precursors of dithiadiazafulvalene (DTDAF), have been prepared. Electrochemical investigations have been carried out on these salts in order to determine the redox behavior of DTDAF. These bis-thiazolium salts undergo intramolecular coupling, either chemically or electrochemically, to afford N,N'…
For nonadiabatic electron-transfer reactions, it is common to make a Condon approximation assumption that the mixing matrix element is independent of nuclear geometry. We test the validity of the Condon approximation using Mulliken-Hush analysis applied to the biphenyl alcohol molecule at various geometries. Calculati…
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTSupramolecular Catalysis of Olefin [2 + 2] PhotodimerizationDario M. Bassani, Vincent Darcos, Sarah Mahony, and Jean-Pierre DesvergneView Author Information Laboratoire de Chimie Organique et Organométallique CNRS UMR 5802 Université Bordeaux 1 33405 Talence Cedex, Fra…
Stable dispersions of nanosilica ranging in size between 8 and 11 nm were coated with tert -butyl acrylate polymer by in situ polymerization of monomer adsorbed on the particles in 2-propanol. The system was developed for use in the encapsulated inorganic resist technology. To achieve a high coating efficiency, silica…
As the potential for applications utilizing oriented thin films grows, so grows the need for accurate, reliable measurements of molecular orientation and surface coverage. Recent work in our laboratory has been directed toward this goal. In this paper the theoretical and experimental effects of surface roughness and t…
A mechanical-loading stage operating inside a scanning electron microscopy (SEM) was used to realize the sliding between nested shells of multiwalled carbon nanotubes (MWCNTs). A stick−slip motion and a smooth pullout motion were observed for the two separate MWCNTs studied. A model that includes the shear interaction…
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTSteam-Stable Aluminosilicate Mesostructures Assembled from Zeolite Type Y SeedsYu Liu, Wenzhong Zhang, and Thomas J. PinnavaiaView Author Information Department of Chemistry, Michigan State University East Lansing, Michigan 48824 Cite this: J. Am. Chem. Soc. 2000, 122,…
Mesostructured intercalates belonging to the class of solid acids known as porous clay heterostructures (PCH) have been prepared through the surfactant-directed assembly of mesoporous silica within the galleries of synthetic saponite clays with targeted layer charge densities in the range x = 1.2−1.7 e - units per Q +…
Recent experiments by Kiritani et al. have revealed a surprisingly high rate of vacancy production during high-speed deformation of thin foils of fcc metals. Virtually no dislocations are seen after the deformation. This is interpreted as evidence for a dislocation-free deformation mechanism at very high strain rates.…
A globally-adaptive curvilinear coordinate formalism is shown to be easily convertible to a class of curvilinear transformations locally optimized around atom sites by a few parameters. Parameter transferability is established for a demanding test case, and the results of the two methods are shown to be comparable. Co…
We develop coarse-grained force fields for poly (vinyl alcohol) and poly (acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead. The new force fields are designed to match structural properties such as radial distribution functions of various kinds derived by atomistic simulations of…
Using an efficient optimal control scheme to determine the exciting fields, we theoretically demonstrate the optical creation of vibrational intrinsic localized modes (ILMs) in anharmonic perfect lattices with realistic interatomic potentials. For systems with finite size, we show that ILMs can be excited directly by…
We have grown single crystals of electron doping system Ca2-xLaxRuO4 (0.00 <= x <= 0.20) by a floating zone method. The first order metal/non-metal transition and canted antiferromagnetic ordering occur for 0.00 < x < 0.15, similar to those in the bandwidth controlled system Ca2-xSrxRuO4 (CSRO). However, comparing wit…