Materials Literature
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The hole story? A super-supertetrahedral anionic cluster of 214 atoms and 80 tetrahedral units is prepared. The crystal structure has finite tetrahedral units of [Cd16In64S134]44− ions composed of four T4 supertetrahedra (see picture). Each cluster is nearly a regular tetrahedron with edge lengths of 31.06 and 31.07 Å…
We consider a few dipolar organic molecules in several of their packing arrangements to understand the aggregation effect. We have performed an extensive semiempirical calculations based on multireference doubles configuration interactions for the dimer arrangements. This is coupled with a simple theory based on dipol…
Bridging the generation gap: Building up molecules of considerable molecular weight in a step-by-step manner from small units generally consumes energy and produces a lot of waste. This is not the case here since only three steps are necessary to built a dendrimer of generation 3 (MW around 265 000), bearing 750 phosp…
Three effects define deformation‐twinning based metal strengthening: reduction of the free slip distance (Hall‐Petch effect), transformation of glissile to sessile dislocations (Basinski mechanism), and, additionally, textural softening due to reorientation of the material to a favourable orientation for slip. The rel…
Silicon and oxygen are the two most abundant elements in the Earth's crust but despite the vast scientific literature on crystalline and amorphous silica, new chemistries, structures and applications continue to be discovered for compounds formed from these elements--thus we present here for the first time the formati…
The temperature dependent ac and dc magnetization and heat capacity data of Ca$_3$CoIrO$_6$, a spin-chain compound crystallizing in a K$_4$CdCl$_6$-derived rhombohedral structure, show the features due to magnetic ordering of a frustrated-type below about 30 K, however without exhibiting the signatures of the so-calle…
The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute the large-x limit of the broader class of CNx and SiNx compounds, which are wel…
Abstract Transmission electron microscopy, atomic force microscopy, and UV-vis-NIR absorption spectroscopy have revealed that deoxyribonucleic acid (DNA) molecules dissolve single-walled carbon nanotubes in an aqueous solution.
Carbon nanotubes (NTs) are becoming highly attractive molecules for applications in medicinal chemistry. The main problem of insolubility in aqueous media has been solved by developing a synthetic protocol that allows highly water-soluble carbon NTs to be obtained. As a result, biologically active peptides can be easi…
To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the ReaxFF SiO, reactive force field. The parameters for this force field were obtained from fitting to the results of quantum ch…
Abstract The exact knowledge of postprocessing polymer‐specific volume is often a factor of enormous strategic importance from an industrial point of view. The subject is complicated by the fact that the specific volume of solid polymers at a constant temperature and pressure is not only a function of the current temp…
Abstract Liquid crystalline polymer reinforced plastics were prepared by compounding (PHB/PEN/PET) blends. A fibrillar PHB structure was formed in situ in the PEN/PET matrix under a high elongational flow field during melt‐spinning of the composite fibers. The formation of PHB microfibrils in the composite fiber with…
Abstract Poly( n ‐butyl methacrylate) (PBMA)–polyaniline (PANI) composite films were obtained by extrusion by use of two methods: the first method consisted of polymerizing a thin layer of PANI, with Cl − as dopant, on the extruded film of PBMA; the second method was based on blends of PBMA and PANI produced by the ex…
Syntheses of buergerinin F (1) and buergerinin G (2) were carried out to establish the absolute stereochemistry of these natural products. A linear sequence was used to synthesize 1 in 15 steps and 9% overall yield from thymidine. Subsequent oxidation of 1 with ruthenium tetroxide afforded 2 in 77% yield.
Magnetic thin films composed of hexacyanochromate-based magnets, MII1.5[CrIII(CN)6].ZH2O (M = Co, Ni, Cu), were prepared on a transparent Nafion membrane by an ion-exchange process and their Faraday spectra were observed in the visible region.
The Pr 0.5 Ca 0.5 Mn 1− x Cr x O 3 series has been investigated up to x = 0.5. For low doping content ( x ≤ 0.04), the introduction of Cr 3+ favours the creation of ferromagnetic (FM) regions leading to phase-separation phenomena. Steps in the magnetic and transport properties measured versus field are observed and th…
Abstract The effects of styrene content, layer thickness, and temperature on the adhesion of ethylene–styrene copolymers (ES) to low‐density polyethylene (LDPE) were examined by measuring the delamination toughness of LDPE/ES microlayers in the T‐peel test. Delamination toughness at ambient temperature decreased with…
Abstract The quantum chemical tool crystal orbital Hamilton population (COHP) has been used for the analysis of bonding within metallic systems to predict the tendency for ferromagnetic and antiferromagnetic order. In these materials, the preference of bonding interactions and avoidance of antibonding interactions is…
We have performed classical molecular-dynamics simulations of the fragmentation collisions of neutral fullerenes $({\mathrm{C}}_{24},$ ${\mathrm{C}}_{60},$ ${\mathrm{C}}_{100},$ and ${\mathrm{C}}_{240})$ with a hard wall. The interactions between the carbon atoms are modeled by a Tersoff potential and the position of…
Abstract Irradiation of thin films of poly(ferrocenylmethylphenylsilane) ([Fe( η 5 ‐C 5 H 4 ) 2 SiMePh] n ) cast from chloroform solution with UV light leads to photooxidation of ferrocene centers in the polymer main chain. The extent of the polymer oxidation can be controlled in the range ca. 0–5% by the duration of…