Materials Literature
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Conformational properties of star-shaped polymer aggregates that carry attractive end groups, called telechelic star polymers, are investigated by simulation and analytical variational theory. We focus on the case of low telechelic star polymer functionalities, f < or = 5, a condition which allows aggregation of all a…
We report a simulated annealing study of the morphology of asymmetric diblock copolymer thin films confined between two homogeneous and identical surfaces. We have focused on copolymers that form a gyroidal morphology in the bulk. The morphological dependence of the confined films on the film thickness and the surface…
A significant deviation from the Debye model of rotational diffusion in the dynamics of orientational degrees of freedom in an equimolar mixture of ellipsoids of revolution and spheres is found to begin at a temperature at which the average inherent structure energy of the system starts falling with drop in temperatur…
The ability to integrate carbon nanotubes, especially single-walled carbon nanotubes, seamlessly onto silicon would expand their range of applications considerably. Though direct integration using chemical vapor deposition is the simplest method, the growth of single-walled carbon nanotubes on bare silicon and on ultr…
Instrumented indentation and tensile tests were performed on free standing Cu/Ag multilayer thin films with layer thicknesses in the range 0.85–900 nm. The effect of layer thickness can be described by a Hall–Petch relationship. The work-hardening rate in the tensile test depends on layer thickness, which indicates th…
A self-consistent tight-binding method and density functional theory were used to study structures and electronic properties of anatase nanoparticles. Full geometry optimization resulted in both surface relaxation and a slight overall contraction of the nanoparticles. Analyzing electronic properties using electron loc…
Konjugation erweitert: Azulenkondensierte Porphyrine (siehe Beispiel) werden durch Oxidation von meso-(4-Azulenyl)porphyrinen mit FeCl3 synthetisiert. Diese Strategie macht hoch π-konjugierte elektronische Systeme vom Porphyrintyp zugänglich, die vielversprechende Pigmente mit Zweiphotonenabsorption sind.
Abstract The photochromism of nitrate‐containing nickel–aluminum layered double hydroxides (NiAl‐NO 3 ‐LDHs) has been studied. Powder X‐ray diffraction (PXRD), FTIR, UV/Vis, XPS, ESR, EXAFS, and elemental analysis were used to investigate the structure, composition, and photochromic behavior of NiAl‐NO 3 ‐LDHs. A poss…
Accurate determination of chitin and protein contents in crustacean biomass and the intermediate products during the industrial isolation of chitin cannot be made directly from the total nitrogen content, unless the appropriate corrections are applied. This method, however, is affected by the presence of other nitroge…
Modifications of spin-splitting dispersion relations and density of states for electrons in non-symmetric heterostructures under in-plane magnetic field are studied within the envelope function formalism. Spin-orbit interactions, caused by both a slow potential and the heterojunction potentials (which are described by…
The entirely orbital self-organized dopant percolative filamentary model describes many counter-intuitive chemical trends in oxide superconductors quantitatively, especially the high superconductive transition temperatures Tc. According to rules previously used successfully for network glasees, the host networks are m…
We experimentally show that the magnetocaloric properties of molecule-based Prussian blue analogues can be adjusted by controlling during the synthesis the amount of intrinsic vacancies. For Cs_xNi^II_4[Cr^III(CN)_6]_(8+x)/3}, we find indeed that the ferromagnetic phase transition induces significantly large magnetic…
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully analytic formulation of density functional theory (ADFT), called the Slater-Roo…
Phase diagrams of [001] and [110] field-cooled (FC) $(1\ensuremath{-}x)\mathrm{Pb}({\mathrm{Mg}}_{1∕3}{\mathrm{Nb}}_{2∕3}{\mathrm{O}}_{3})\text{\ensuremath{-}}x\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$ or PMN-$x\mathrm{PT}$ $(0.15\ensuremath{\leqslant}x\ensuremath{\leqslant}0.38)$ crystals have been constructed, based o…
Spins in quantum dots can act as the qubit for quantum computation. In this context we point out that spins on neighboring dots will experience an anisotropic form of the exchange coupling, called the Dzyaloshinskii-Moriya (DM) interaction, which mixes the spin singlet and triplet states. This will have an important e…
Spintronics is the ability of injecting, manipulating and detecting electron spins into solid state systems. Molecular-electronics investigates the possibility of making electronic devices using organic molecules. Traditionally these two burgeoning areas have lived separate lives, but recently a growing number of expe…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can jump with rates $Γ_A (Γ_B)$ in the case where the nearest neighbor attractive e…
We report our first-principles results on point defects in $\mathrm{Ti}{\mathrm{O}}_{2}$ in the rutile phase. Both the oxygen vacancy and titanium interstitial are considered. The size effect of the supercell has been examined and the localized state associated with the oxygen vacancy turns out to be sensitive to the…
Extending conjugation: Azulene-fused porphyrins (see example) are synthesized through the oxidation of meso-(4-azulenyl)porphyrins with FeCl3. The azulene-fused strategy allowed highly π-conjugated porphyrinic electronic systems, which are promising two-photon absorption pigments, to be realized.
This paper proposes a conceptual path about a theme which lies at the border between physics and chemistry, which, though usually neglected, is nowadays very important in materials science: the Gibbs phase rule. It is illustrated by means of significant measurements aimed at clarifying the concepts involved (i.e. phas…