Materials Literature
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Results are presented of in situ studies of the thermoelectric power and four-probe resistance of single-walled carbon nanotube films during the adsorption of cyclic hydrocarbons C(6)H(2n) (n=3-6). The size of the change in these transport parameters is found to be related to the pi electron population of the molecule…
I show that a spontaneous electric polarization exists in the solution of the Falicov-Kimball model by mapping the strong coupling limit of this Hamiltonian into an xxz spin 1/2 model with a magnetic field. In this way, I determine the phase diagram of the strongly interacting model and show the existence of a transit…
Actin networks cross-linked by natural linkers $\ensuremath{\alpha}$-actinin and filamin are generated in giant vesicles by polymerization through ionophore-mediated influx of ${\mathrm{M}\mathrm{g}}^{2+}$. $\ensuremath{\alpha}$-actinin induces the formation of randomly linked networks at 25 \ifmmode^\circ\else\textde…
An improved method for the modelling of carbon structures based on a hybrid reverse Monte Carlo (HRMC) method is presented. This algorithm incorporates an accurate environment dependent interaction potential (EDIP) in conjunction with the commonly used constraints derived from experimental data. In this work, we compa…
In Spain, the steel manufacture produces important quantities of by-products, representing between 15 and 20 % of total steel production. Most by-products are deposited on open air spaces causing serious economical and environmental problems, internationally, different recycling wais are studied, being the main altern…
A (microscopic) static elastoplastic field theory of dislocations with moment and force stresses is considered. The relationship between the moment stress and the Nye tensor is used for the dislocation Lagrangian. We discuss the stress field of an infinitely long screw dislocation in a cylinder, a dipole of screw disl…
We have developed and implemented a formalism for computing the structural response of a periodic insulating system to a homogeneous static electric field within density-functional perturbation theory (DFPT). We consider the thermodynamic potentials $E(\mathbf{R},\ensuremath{\eta},\mathcal{E})$ and $F(\mathbf{R},\ensu…
Electronic structure of V$_{15}$ magnetic molecules (K$_6$ [V$_{15}$ As$_6$ O$_{42}$ (H$_2$O)] \cdot 8H$_2$O)$ has been studied using LSDA+U band structure calculations, and measurements of X-ray photoelectron (valence band, core levels) and X-ray fluorescence spectra (vanadium K$β_5$ and L$_{2,3}$, and oxygen K$α$).…
The electronic structures of ${\mathrm{Sr}}_{2}{\mathrm{FeMoO}}_{6}$ (SFMO) and ${\mathrm{Ba}}_{2}{\mathrm{FeMoO}}_{6}$ (BFMO) double perovskites have been investigated using Fe $2\stackrel{\ensuremath{\rightarrow}}{p}3d$ resonant photoemission spectroscopy (PES) and the Cooper minimum in the Mo $4d$ photoionization c…
Considering the disorder caused in manganites by the substitution $\mathrm{Mn}\ensuremath{\rightarrow}\mathrm{Fe}$ or Ga, we accomplish a systematic study of doped manganites begun in previous papers. To this end, a disordered model is formulated and solved using the variational mean-field technique. The subtle interp…
Cohesive Zone Models (CZMs) are being increasingly used to simulate fracture and fragmentation processes in metallic, polymeric, and ceramic materials and their composites. Instead of an infinitely sharp crack envisaged in fracture mechanics, CZM presupposes the presence of a fracture process zone where the energy is…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the GaAs(110) surface. The structural properties are calculated with the plane-wave pseu…
We discuss the properties of new superconducting compositions of Ru(1-x)Sr2RECu(2+x)O(8-d) (RE=Gd, Eu) ruthenocuprates that were synthesized at 600 atm. of oxygen at 1080 C. By changing ratio between the Ru and Cu, the temperature of superconducting transition (Tc) raises up to Tc max=72 K for x=0.3, 0.4. The hole dop…
The dependence of the magnetic susceptibility on the magnetic field is investigated for the single molecular magnet [Mn(hfac)$_2$NITPh]$_6$. The spikes of the susceptibility detected in a magnetic field ranging from 90 T to 285 T are interpreted as a manifestation of magnetic quantum jumps under spins reorientation fr…
SUMMARY 1. Diatoms were collected from 49 sites located on 23 rivers and identified to species. We defined 26 attributes of the diatom assemblage on the basis of tolerance and intolerance, autecological guild, community structure, morphological guild and individual condition. 2. We grouped sites into three geographica…
We have synthesized a series of liquid crystalline/isotropic block copolymers with narrow molecular weight distribution and with well-defined chemical structure. Block volume fractions were varied systematically. The domain structure of these compounds was determined by means of small-angle X-ray scattering. Spherical…
During FCC catalyst regeneration, part of the nitrogen in coke forms NO x, which makes up a significant part of the total NO x refinery emissions. The addition of a small percentage (≤1 wt %) of catalytic additive(s) in the FCC inventory can reduce the NO x emissions from the flue gases of the FCC regenerator. In this…
Octahedral, six-coordinate Co(2+) can exist in two spin states. For biological ligands, H(2)O and NH(3), the most stable spin state is high spin (S = (3)/(2)). The difference in energy between high and low spin is dependent upon the ligand mix and coordination stereochemistry. High spin optimized geometries for these…
By means of a two-layered ONIOM (B3LYP/LANL2DZ:UFF) approach, we predicted the viable oxidation of the sidewalls of single-wall carbon nanotubes by transition metal oxide (OsO 4 ), which gives rise to osmate ester adducts on the nanotube sidewall. We believe that the as-formed osmate ester adducts can be a good starti…
The birefringence, refractive indices, and dielectric measurements have been carried out for the double- and triple-branched multipodes based on the carbosilazane cores. The orientational order parameters have been obtained using both the optical and the dielectric measurements. The dielectric response is identified t…