Materials Literature
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We have computed first-principles occupied Wannier-like functions within an unprecedented spatial range in a realistic model of amorphous Si containing 4096 atoms. To avoid the computation of eigenstates we applied the $O(N)$ Fermi-operator expansion method. The functions decay exponentially in space in a fashion simi…
CaS:Eu 2+ ,Tm 3+ is a persistent red phosphor. Thermoluminescence was measured under different excitation and thermal treatment conditions. The results reveal that the charge defects, created by substituting Tm3+ for Ca2+, serve as hole traps for the afterglow at room temperature. Tm3+ plays the role of deep electron…
Utilizing the line-group symmetry of single-wall nanotubes, we have assigned their electron-energy bands by symmetry-based quantum numbers. The selection rules for optical absorption are presented in terms of these quantum numbers. Different interband transitions become allowed as the polarization of incident light is…
We present a study of the crystallography and transport properties of ${\mathrm{NdNiO}}_{3}$ thin films, grown by pulsed-laser deposition, on a variety of substrates and with a range of thicknesses. Results highlight the importance of epitaxy, and show that ${\mathrm{NdNiO}}_{3},$ with a sharp metal-insulator phase tr…
Effect of static charges on charge carrier transport in disordered organic materials is considered. Long range nature of Coulomb interaction requires to take into consideration a finite thickness of the transport layer. Presence of conducting electrodes significantly modifies properties of organic medium, removes a lo…
The hydrodynamic equations for a crystals with interstitials, taking into account the dissipative processes of the viscosity, heat conduction and the interstitial diffusion are derived. To achieve that we use the phenomenological approach has originally been applied in the theory of the superfluids for the derivation…
Ein- oder dreidimensionale Strukturen von Lanthanoid-Übergangsmetall-Koordinationspolymeren wurden durch Hydrothermalsynthesen erhalten. Die Reaktion von Gd2O3, 2,5-Pyridindicarbonsäure (H2pydc) sowie entweder Cu(OAc)2 oder CuO lieferte [{Gd2Cu3(pydc)6(H2O)12}⋅4 H2O]n 1 bzw. [{Gd4Cu2(pydc)8(H2O)12}⋅4 H2O]n 2, die sich…
One- or three-dimensional structures of the lanthanide–transition metal coordination polymers are prepared through hydrothermal reactions. The reaction of Gd2O3, 2,5-pyridinedicarboxylic acid (H2pydc), and either Cu(OAc)2 or CuO resulted in [{Gd2Cu3(pydc)6(H2O)12}⋅4 H2O]n (1) or [{Gd4Cu2(pydc)8(H2O)12}⋅4 H2O]n (2), re…
We present infrared and Raman measurements of magnetite $({\mathrm{Fe}}_{3}{\mathrm{O}}_{4}).$ This material is known to undergo a metal-insulator and a structural transition (Verwey transition) at ${T}_{V}=120$ K. The structural aspect of the Verwey transition is disclosed by the appearance of additional infrared-act…
Synthesis of a guest-free clathrate form of crystalline silicon was achieved by successive vacuum treatment and density separation of ${\mathrm{Na}}_{x}{\mathrm{Si}}_{136}$-based materials. The new allotrope of silicon has an open framework structure based upon slightly distorted tetrahedral atoms bound into five- and…
Dispersions of hydrophilic fumed silica are investigated in a range of polar organic media. The silica forms stable, low-viscosity sols exhibiting shear thickening behavior in a host of liquids, including ethylene glycol and its oligomers and short-chain alcohols, such as n -propanol. In contrast, the silica flocculat…
We study theoretically the thermopower in cobalt oxides generalizing the Heikes formula. In the oxides, states of carriers are largely degenerate because the crystalline field and Hund's rule coupling compete in cobalt ions. It is shown that the degeneracy, together with strong correlation of $3d$ electrons, causes th…
The field of viscous liquid and glassy solid dynamics is reviewed by a process of posing the key questions that need to be answered, and then providing the best answers available to the authors and their advisors at this time. The subject is divided into four parts, three of them dealing with behavior in different dom…
We present an atomistic simulation method for calculating the defect formation free energy and defect volume using lattice dynamics. The periodic simulation methods have been extended to allow charged systems with subtraction of defect-defect interactions to be studied routinely. This allows constant pressure minimiza…
We report resonance Raman spectrum of the triphenylene radical cation generated by γ-irradiation in a Freon glass at 77 K. Raman spectra were obtained using excitation in resonance with the strong cation absorption band near 400 nm. Ab initio calculations (Hartree−Fock, B-LYP, and B3-LYP, all with 6-31G basis set) wer…
Dynamic CD and 1 H NMR spectroscopies have been applied for studying the phenomenon of chirality inversion in the supramolecular system consisting of bis(Zn porphyrin) and ( R )-amine upon stepwise titration with ( S )-amine. The initially induced CD signals corresponding to the coupled B transitions of bis(Zn porphyr…
The 13.5 kDa N-terminal part of the propeptide remains associated with mature cathepsin C after proteolytic activation and excision of the activation peptide. This residual pro-part, isolated from the recombinant enzyme, folds spontaneously and rapidly to a stable, compact monomer with secondary structure and stable t…
The polarized optical absorption (OA) and photoluminescence of Pr 3+ doped KGd(WO 4 ) 2 (KGW) single crystals have been measured at selected temperatures between 7 and 300 K. For the studied Pr concentrations, [Pr] = 0.03 × 10 20 -1.9 × 10 20 cm -3 , a unique site is observed. 74 energy levels were experimentally dete…
We fabricated a robust ultrathin film of a triblock copolymer, poly[styrene- b -(ethylene- co -butylene)- b -styrene] (SEBS), functionalized with 2% of maleic anhydride by melt/solution grafting to a chemically reactive silicon surface. We used epoxy-terminated self-assembling monolayers to functionalize silicon surfa…
Whereas correlation of physical process parameters with bacterial reduction is well established in thermal sterilisation, such a method is currently neither generally recognised nor possible for H2O2 decontamination. As a result, the efficiency and reproducibility of H2O2 decontamination and the course of the process…