Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M^(Z–28)+-core orbitals of the second row transition elements and the M^(Z–60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.     

Completion of Semiuniform Convergence Spaces

Semiuniform convergence spaces form a common generalization of filter spaces (including symmetric convergence spaces [and thus symmetric topological spaces] as well as Cauchy spaces) and uniform limit spaces (including uniform spaces) with many convenient properties such as cartesian closedness, hereditariness and the fact that products of quotients are quotients. Here, for each semiuniform convergence space a completion is constructed, called the simple completion. This one generalizes Császár's -completion of filter spaces. Thus, filter spaces are characterized as subspaces of convergence spaces. Furthermore, Wyler's completion of separated uniform limit spaces can be easily derived from the simple completion.     

Synthesis and antibody conjugation of magnetic nanoparticles with improved specific power absorption rates for alternating magnetic field cancer therapy

Bionized nanoferrite (BNF) particles with high specific power absorption rates were synthesized in the size range of 20–100 nm by high-pressure homogenization for targeted cancer therapy with alternating magnetic fields. Several strategies were used to conjugate antibodies to the BNF particles. These strategies were compared using an immunoassay to find optimal conditions to reach a high immunoreactivity of the final antibody–particle conjugate.     

Synthesis of β-Ketoiminato Copper(II) Complexes and Their Use in Copper Deposition

The template synthesis of ethylenediamine ( 1 ) with 2-acetylcyclopentanone ( 2 ) and [Cu(OAc)₂ · H₂O] ( 5 ) produced [Cu(1-(2-cC₅H₆(O))C(Me)NCH₂)₂)] ( 6 ) in 82 % yield. Reaction of 5 with bis(benzoylacetone)diethylenetriamine ( 7 , = L H)^[1] gave [Cu(μ-OAc)( L )(H₂O)]₂ ( 8 ). The solid-state structures of 6 and 8 were determined confirming that 8 possesses intra- and intermolecular hydrogen bonds resulting in a dimer formation. The thermal behavior of 6 – 8 was studied by TG and TG-MS. Under oxygen CuO was formed, whereas under Ar Cu/Cu₂O ( 6 ) or Cu ( 8 ) was obtained. Complex 6 was used as CVD precursor for Cu and Cu-oxide deposition (substrate temp., 400–500 °C, N₂, 60 mL · min^–1; O₂, 60 mL · min^–1; pressure, 0.87–1.5 mbar). The as-obtained deposits show separated particles of different appearance at the substrate surface as evidenced by SEM. Non-volatile 8 was applied as spin-coating precursor for Cu and CuO formation [conc. 0.25 mol · L^–1; volume 0.2 mL; 3000 rpm; depos. time 2 min; heating rate 50 K · min^–1; holding time 60 min (Ar), 120 min (air) at 800 °C]. The samples on silicon consist of granulated particles (Ar) or are non-dense with a grainy topography (air). EDX and XPS measurements confirmed the formation of Cu (Ar) or CuO (O₂) with up to 13 mol-% C impurity.     

Ca3N2 and Mg3N2: unpredicted high-pressure behavior of binary nitrides

High-pressure synthesis allows both fundamental and materials science research to gain unprecedented insight into the inner nature of materials properties at extreme environment conditions. Here, we report on the high-pressure synthesis and characterization of γ-Ca(3)N(2) and the high-pressure behavior of Mg(3)N(2). Investigation of M(3)N(2) (M = Ca, Mg) at high-pressure has been quite challenging due to the high reactivity of these compounds. Ex situ experiments have been performed using a multianvil press at pressures from 8 to 18 GPa (1000-1200 °C). Additional in situ experiments from 0 to 6 GPa (at RT) at the multianvil press MAX 80 (HASYLAB, Beamline F.2.1, Hamburg) have been carried out. The new cubic high-pressure phase γ-Ca(3)N(2) with anti-Th(3)P(4) defect structure exhibits a significant increase in coordination numbers compared to α-Ca(3)N(2). Contrary, Mg(3)N(2) shows decomposition starting at surprisingly low pressures, thereby acting as a precursor for Mg nanoparticle formation with bcc structure. Soft X-ray spectroscopy in conjunction with first principles DFT calculations have been used to explore the electronic structure and show that γ-Ca(3)N(2) is a semiconductor with inherent nitrogen vacancies.     

Interfacing strong electron acceptors with single wall carbon nanotubes

The complementary use of steady-state and time-resolved spectroscopy in combination with electrochemistry and microscopy are indicative of mutual interactions between semiconducting SWNTs and a water-soluble strong electron acceptor, i.e., perylenediimide. Significant is the stability and the strong electronic coupling of the perylenediimide/SWNT electron donor-acceptor hybrids. Several spectroscopic and spectroelectrochemical techniques, i.e., Raman, absorption, and fluorescence, confirmed that distinct ground- and excited-state interactions occur and that kinetically and spectroscopically well characterized radical ion pair states form within a few picoseconds.     

Characterization of the Composition of Solid Mixtures Using Particle Shape Distributions Obtained by Image Analysis

There are many applications of particle technology in which solid mixtures consisting of particles having the same chemical, mineralogical and physical properties are used. The particles are then distinguishable only by shape. The particle shape significantly influences the technological behaviour of the mixture and the properties of the materials produced. Therefore, mathematical procedures are necessary in order to determine the composition of such a mixture according to the proportions of certain particle shape classes. These classes are the respective components of the mixture. In this work, various statistical methods were tested to classify the particles by shape analysis. A two-component mixture of quartz and muscovite was used as a reference material. The results obtained by different theoretical methods were compared with each other. Alternative methods such as histogram fit and the EM algorithm provided better results than the conventional method of discriminant analysis, as expected. Because the statistical behaviour of the components can be estimated only using reference samples, a statistical error of about 5–10% depending on the respective sample size was met. However, this is a satisfactory result. It turned out that it is possible to conclude exclusively on the basis of the particle shape distribution about the composition of a mixture. The methodical knowledge obtained can be used in industrial applications such as the ceramic industry, the production of paints and the bulk solids technology.