Materials Literature
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We investigate the thermal conductivity of single-wall carbon nanotubes (SWCNT) either isolated or in contact with external media by using equilibrium molecular dynamics and the Boltzmann transport equation. We show that, contrary to existing controversies, both methods yield a finite value of the thermal conductivity…
In spin crossover materials, an abrupt phase transition between a low-spin state and a high-spin (HS) state can be driven by temperature, pressure or by light irradiation. Of special relevance are Fe(II) based coordination polymers where, in contrast to molecular systems, the phase transition between a spin S =0 and 2…
We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the configurational average of random disorder at the density matrix level so that…
We use experiments, numerical simulations, and theoretical analysis to investigate the propagation of highly nonlinear solitary waves in periodic arrangements of dimer (two-mass) and trimer (three-mass) cell structures in one-dimensional granular lattices. To vary the composition of the fundamental periodic units in t…
Graphene outstanding properties directly come from its pecular electronic structure and thus from the honeycomb lattice symmetry. The way interaction with the substrate impact this lattice is of primary importance. This is peculiarly true for epitaxial graphene because of the SiC substrate. The advantage of this syste…
Water drops deposited on hydrophobic materials decorated with dilute micro-posts generally form pearls. Owing to the hydrophobicity of the material, the drop sits on the top of the posts. However, this “fakir state” is often metastable: if the drop impales inside the texture, its surface energy is lowered. Here we dis…
Nonfouling materials are of great importance for numerous applications. A simple method is introduced to prepare nonfouling materials and surfaces (see figure) with unique properties from a variety of desirable functional groups. Materials with a uniform distribution of mixed charged groups at the nanometer scale, sim…
Ein Bestand der Mediterranen Miere (Minuartia mediterranea) ist seit 2005 in einer Trittgesellschaft an einem Straßenrand und angrenzenden Flächen in Schutterwald in der Oberrheinischen Tiefebene bekannt. Dies ist das erste bisher bekannt gewordene Vorkommen der Art in Deutschland. Im Artikel werden neben einer ausfüh…
Spectroscopic properties of new BaCl2–BaO–TeO2 tellurite glasses for fibre and integrated optics applications, Plotnichenko, V G, Koltashev, V V, Sokolov, V O, Popova, N V, Grishin, I A, Churbanov, M F
Abstract Bridged polysilsesquioxanes containing urea groups (ureasils) exhibit a broad photoluminescent emission in the visible spectrum. For a particular bridged polysilsesquioxane synthesized by the hydrolytic condensation of a precursor prepared by reaction of 4,4′‐[1,3 phenylenebis‐(1‐methylethylidene)]bis(aniline…
High-accuracy single-crystal structure factors, complete up to $\mathrm{sin}\phantom{\rule{0.2em}{0ex}}\ensuremath{\theta}∕\ensuremath{\lambda}=1.9\phantom{\rule{0.3em}{0ex}}{\mathrm{\AA{}}}^{\ensuremath{-}1}$ have been measured from $\ensuremath{\alpha}$-iron at $295\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ using $316.5…
The electronic structure of BaPbO 3 and Ba 2 PbO 4 was investigated using photoemission, x-ray diffraction (XRD) and tight binding linear muffin tin orbital (TB-LMTO) band structure techniques. BaPbO 3 is a base material for all Pb based superconductors. Rietveld analysis of the XRD data suggested that BaPbO 3 is an o…
Abstract The orientation of molecular chains in regenerated cellulose films and fibers was characterized using in situ wide‐angle X‐ray diffraction and birefringence measurements coupled with tensile tests. Generally, an increase in the degree of preferred orientation in the direction of applied strain was observed du…
Two novel peroxo titanium complexes, Li(2)(NH(4))(4)[Ti(2)(O(2))(2)(cit)(Hcit)](2).5H(2)O and Zn(NH(4))(4)[Ti(4)(O(2))(4)(Hcit)(2)(cit)(2)].12H(2)O (cit = citrate), show encouraging results in the photochemical oxidation of 2-propanol.
Purpose: This paper focuses on the characterization of polymeric micelle-forming tuberculostatic prodrugs and the antimycobacterial activity of these prodrugs. Method: By the condensation of hydroxymethylpyrazinamide, isoniazid and rifampin with free carboxyl groups on the copolymer poly(ethyleneglycol)-poly(aspartic…
The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of ∼80 % sp 3 -bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of…
Equilibrium geometries, charge distributions, stabilities, and electronic properties of the Ag-adsorbed (SiO(2))(n) (n=1-7) clusters have been investigated using density functional theory with generalized gradient approximation for exchange-correlation functional. The results show that the Ag atom preferably binds to…
Abstract Gold particles were nucleated on functionalized (i.e., sulfonate or imidazole groups) latex particle surfaces. Gold ions were associated with the functional groups present on the surface of the latex particles by metal‐ligand formation and were then reduced to nucleate gold particles on the particle surface.…
Abstract An entropic model is introduced for the prediction of the χ interaction parameter and phase diagram of athermal all‐polymer nanocomposites (chemically identical polymer‐nanoparticle/linear‐polymer blends). According to this model, dilution of contact (hard sphere‐like) nanoparticle/nanoparticle interactions u…
An overview is given of the essential processes governing heterogeneous photocatalysis on semiconductor surfaces. It is shown that the reactions on the surface of the catalyst are of electrochemical nature and can be described using electrochemical principles. This leads to a quantitative description of the processes.…