Materials Literature
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We have studied the exchange-correlation hole and pair correlation function in the valence shell of the ground-state of the Si atom, using accurate Slater-Jastrow wavefunctions and the Variational Monte Carlo method. The exchange-correlation hole shows a number of interesting features caused by the open shell structur…
7Li NMR measurements were performed in the metallic spinel LiV2O4. The temperature dependencies of the line width, the Knight shift and the spin-lattice relaxation rate were investigated in the temperature range 30 mK < T < 280 K. For temperatures T < 1 K we observe a spin-lattice relaxation rate which slows down expo…
We investigate numerically a simple microscopic model to describe wearless dry friction between atomically flat contact interfaces without thermal fluctuations (T=0K). The analysis of the incommensurate ground state shows a breaking of analyticity when the amplitude $ε$ of the Lennard-Jones interaction between the bot…
Nanoscale architecture was used to control energy transfer in semiconducting polymers embedded in the channels of oriented, hexagonal nanoporous silica. Polarized femtosecond spectroscopies show that excitations migrate unidirectionally from aggregated, randomly oriented polymer segments outside the pores to isolated,…
Stress, strain, and optical birefringence were measured for a series of peroxide-cured natural rubbers, having both isotropic and double network structures. The residual stretch (permanent set) for the latter ranged from 2.0 to 4.5, with elastic moduli that were an increasing function of this residual strain, as found…
S4(AsF6)2.AsF3 was prepared by the reaction of sulfur with arsenic pentafluroide in liquid AsF3 (quantitatively) and in anhydrous HF in the presence of trace amounts of bromine. A single-crystal X-ray structure of the compound has been determined: monoclinic, space group P2(1)/c, Z = 4, a = 7.886(1) A, b = 9.261(2) A,…
A new kind of inorganic self-assembled monolayer (SAM) was prepared by spontaneous adsorption of polyoxometalate anion, AsMo 11 VO 40 4 -, onto a gold surface from acidic aqueous solution. The adsorption process, structure, and electrochemical properties of the AsMo 11 VO 40 4 - SAM were investigated by quartz crystal…
Four dendrimers (1b-4b) containing chiral vicinal diol-based subunits were prepared from their acetonide-protected precursors (1a-4a). The optical activity of these chiral dendritic structures was successfully modeled using structurally similar, low molecular weight model compounds. Using the [Phi](d) values of the lo…
Three new polynuclear copper(II) complexes, derived from the end-on azido bridging ligand and pyridine derivatives, have been synthesized, and their crystal structures have been determined by X-ray diffraction methods; they are the dinuclear compounds [Cu2(mu 1,1-N3)2(4-Etpy)4(mu-NO3)2] (1), and [Cu2(mu 1,1-N3)2(3-amp…
Centrin and calmodulin (CaM) are closely related four-EF-hand Ca(2+)-binding proteins. While CaM is monomeric, centrin 2 is dimeric and binds only two Ca(2+) per dimer, likely to site IV in each monomer. Ca(2+) binding to centrin 2 displays pronounced negative cooperativity and a [Ca(2+)](0.5) of 30 microM. As in CaM,…
The first conducting polythiophene, having only dendritic solubilizers, has been prepared using a Stille coupling approach. The use of second and third generation aliphatic ether convergent dendrons as a solubilizing platform facilitated the preparation of dendrimer-oligothiophene hybrid macromonomers having minimal s…
Chlorins provide the basis for plant photosynthesis, but synthetic model systems have generally employed porphyrins as surrogates due to the unavailability of suitable chlorin building blocks. We have adapted a route pioneered by Battersby to gain access to chlorins that bear two meso substituents, a geminal dimethyl…
The effect of magnesium and zinc on the growth kinetics of a hydroxyapatite (0001) face in pseudophysiological solutions was investigated. The growth rates of the (0001) face were measured under various concentrations of magnesium or zinc using Moire phase shift interferometry coupled with surface observation by atomi…
We investigate the effective conductivity ($σ_e$) of a class of amorphous media defined by the level-cut of a Gaussian random field. The three point solid-solid correlation function is derived and utilised in the evaluation of the Beran-Milton bounds. Simulations are used to calculate $σ_e$ for a variety of fields and…
We investigate the influence of fractal structure on material properties. We calculate the statistical correlation functions of fractal media defined by level-cut Gaussian random fields. This allows the modeling of both surface fractal and mass fractal materials. Variational bounds on the conductivity, diffusivity and…
The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C$_{36}$. We focus the problem on the molecule's unusual $D_{6h}$ symmetry. The electronic part of the Hamiltonian without Coulomb interaction is solved analytically…
High temperature (T) studies of La_{1-x}Ca_{x}MnO_{3} show that charge and phonon transport is significantly suppressed in a narrow doping region of x~1/2 and in a wide T range up to 900 K, which accompanies anomalous broadening of x-ray Bragg peaks. Contrarily, ferromagnetic (FM) correlation above Curie T is sharply…
Solutions of lithium hexafluorophosphate, LiPF 6, in propylene carbonate (4-methyl-1,3-dioxolan-2-one; denoted by PC hereafter) in the concentration range from 0.0 to 3.29 M (M = mol dm -3 ) have been studied regarding their conductivities, viscosities, and self-diffusion coefficients of PC by the NMR field gradient t…
Mesostructured aluminophosphate/dodecyl phosphate composite materials were synthesized under aqueous and alcoholic conditions. The syntheses were monitored by temperature- and time-resolved in-situ small-angle X-ray scattering (SAXS). In the aqueous synthesis, a lamellar mesostructure is formed within the first few mi…
A series of mesoporous siliceous MCM-41 (SiMCM-41) molecular sieves with silicon partially substituted by Al, Ti, and Zr were synthesized hydrothermally. A combination of electron spin resonance (ESR), diffuse reflectance UV−vis spectroscopy (UV−vis), Raman spectroscopy, and temperature-programmed reduction (TPR) was…