Materials Literature
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The acid-catalyzed condensation of pyrrole and 2,5-bis(p-tolylhydroxymethyl)thiophene yields two novel giant heteroporphyrins: 5,10,15,20,25,30, 35,40-octa(p-tolyl)-41,43,45,47-tetrathia[36]octaphyrin(1.1.1.1.1.1.1.1) (S4OP) and 5,10,15,20,25,30,35,40-octa(p-tolyl)-dihydro-41,43,45,47-tetrathia[38]octaphyrin(1.1.1.1.1…
Embedded capacitor technology can improve electrical performance and reduce assembly cost compared with traditional discrete capacitor technology. Polymer–ceramic composites have been of great interest as embedded capacitor material because they combine the processability of polymers with the desired electrical proper…
The synthesis and characterization of new modified tetrathiafulvalenes (TTF), the S-position isomers of BEDT-TTF and EDT-TTF, are described. The synthetic strategy presented in this work is based on an efficient and unprecedented two-step sequence for the conversion of a vicinal bis(hydroxymethyl) functionality into a…
The structure and bonding of amorphous carbon nanowires and amorphous carbon nanowires-converted multiwalled carbon nanotubes have been investigated with carbon K-edge near-edge x-ray absorption fine structure using surface-sensitive total electron yield, and bulk-sensitive fluorescence yield. The results strongly sup…
Durch eine Eisencarbid- und Kohlenstoffhülle gegen Luftoxidation geschützt sind die nanokristallinen Eisenpartikel, die durch Sonolyse von [Fe(CO)5] in Diphenylmethan und Tempern des erhaltenen Materials hergestellt wurden. Die Sättigungsmagnetisierung des Materials (222 emu g−1, siehe Bild) ist fast so hoch wie die v…
Struktur und Energetik der Schlüsselintermediate bei der katalytischen Umwandlung von CO2 zu Methanol (siehe Bild) wurden untersucht. Die Polarität der für die Katalyse relevanten (000)-Oberfläche von ZnO führt zu unbesetzten Sauerstoffpositionen, die als Elektronenfallen die Reaktion vorantreiben. Die entwickelte Fes…
Interaction of manganese with salicylhydroxamic ligands leads to the formation of the 12-membered metallacrown [Mn(II)(2(2,4-DP)2(HCOO)2]-[12-MC(Mn(III)N(shi)-4](py)6 (2) (H-2,4-DP =2-(2,4-dichlorophenoxy)propionic acid) and the 15-membered metallacrown [Mn(II)(2,4-D)2][15-MC(Mn(III)N(shi)-5](py)6 (1) (H-2,4-D = 2,4-d…
We present a calculation of the magnetic hysteresis and its area for a model continuum spin system based on three-dimensional $({\ensuremath{\Phi}}^{2}{)}^{2}$ model with $O(N)$ symmetry in the limit $N\ensuremath{\rightarrow}\ensuremath{\infty},$ under a time-varying magnetic field. The frequency dependence of the hy…
Texture-related features of water intrusion in hydrophobised MCM-41 silicas render these materials especially suitable for energy dissipation in mechanical dampers.
It is shown that a strong but diffuse dielectric anomaly, commonly expected only in disordered ferroelectrics, may be inherent in strained and defect-free perovskite ferroelectric thin films. The origin of this unusual anomaly, which was never predicted for a defect-free system, is the overcritical trace of a critical…
Viele organische Wirk- und Effektstoffe sind in Wasser schwer löslich oder sogar unlöslich. Wässrige Anwendungsformen erfordern daher besondere Formulierungsverfahren, um die physiologische (Pharma, Kosmetik, Pflanzenschutz, Ernährung) oder technologische Wirkung (Lacke, Druckfarben, Toner) nutzen zu können oder zu op…
First-principles density-functional calculations of the atomic and electronic structure of ${\mathrm{C}\mathrm{o}/\mathrm{S}\mathrm{r}\mathrm{T}\mathrm{i}\mathrm{O}}_{3}/\mathrm{Co}$ (001) magnetic tunnel junctions (MTJ's) are performed. Different interface terminations are considered and the most stable structure wit…
A series of 14 heteroleptic rare earth sandwich complexes [M(III)-(nc)(oep)] (M=Y, La-Lu except Ce and Pm; nc=2,3-naphthalocyaninate; oep = octaethylporphyrinate) have been prepared by a one-pot procedure from corresponding [M(acac)3] . nH2O (acac = acetylacetonate), metal-free porphyrin H2(oep), and naphthalonitrile…
A coating of iron carbide and carbon confers air-stability on the nanocrystalline iron particles that were prepared by sonolysis of [Fe(CO)5] in diphenylmethane followed by annealing of the as-prepared material. The saturation magnetization of this material (222 emu g−1, see picture) is almost as high as that of bulk…
6,11,16,21-Tetraphenylbenziporphyrin (TPBPH)H, an analogue of tetraphenylporphyrin with one of the pyrrole groups replaced by a benzene ring, is formed in good yield in the condensation of the appropriate precursor with pyrrole and benzaldehyde. (TPBPH)H gives organometallic complexes with palladium(II) and platinum(I…
published
We present results of local spin density approximation pseudopotential calculations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin of the differences between ferroelectric and non-ferroelectric perovskite manganites is determined by comparing the calculated properties of yttrium manganite in its fer…
We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and Riemannian metric tensor field. Within this formulation, we demonstrate that th…
The techniques used previously to calculate the three-fold thermal conductivity reduction due to phonon dispersion in GaAs/AlAs superlattices (SLs) are applied to HgTe/CdTe SLs. The reduction factor is approximately the same, indicating that this SL may be applicable both as a photodetector and a thermoelectric cooler.
Electron correlation effects in Fe are analyzed using a first principles LCAO-scheme. In our approach, we first use a local orbital DFT-LDA solution to introduce a Hubbard Hamiltonian without fitting parameters. In a second step, we introduce a many-body solution to this Hamiltonian using a DMF approximation. Our anal…