Dynamics of water in binary and ternary solutions of DNA and porphyrins

The dynamics of heavy water (at 20°C) in solutions with polyanionic DNA chains and ternary systems containing DNA and negatively charged tetraphenylporphyrins has been investigated using neutron resonance spin echo in the time range t = 1?1000 ps. The diffusion dynamics has been observed in the momentum transfer range q = 1.3?1.8 Å^?1, and the relaxation rates in single-component, binary, and ternary systems are close to each other. Apart from the relaxation, the vibrational mode in the solutions has been revealed at the momentum transfer q = 1.9 Å^?1. The introduction of porphyrins into the solution (one molecule per ten DNA base pairs) has resulted in a retardation of diffusion and a considerable increase (by 5–10%) in the frequency of translational vibrations of water molecules due to the interaction with porphyrin molecules.     

Adhesion energy,surface traction and surface tension in liquid xenon

We calculated the adhesion energy, the surface traction and the surface energy of liquid xenon using molecular dynamics (MD) simulation. The value of the adhesion energy for liquid xenon at a reduced density of 0.630 was found to be 0.591 J/m² and the surface traction has a peak at z?=?3.32 Å. It was observed that the attraction of the molecules in the liquid surface which produces a resistance to penetration decreases with temperature. This may be attributed to the greater average separation of molecules at higher temperature.     

Structural transformations of K<Subscript>3</Subscript>H(SO<Subscript>4</Subscript>)<Subscript>2</Subscript> crystals with variations in temperature

Single crystals of the K₃H(SO₄)₂ compound are investigated using X-ray diffraction on Xcalibur S and Bruker diffractometers. The structure of the low-temperature monoclinic phase is refined (space group C2/c, z = 4, a = 14.698(1) Å, b = 5.683(1) Å, c = 9.783(1) Å, β = 103.01(1)°, T = 293 K, Bruker diffractometer), the structural phase transition is revealed, and the structure of the high-temperature trigonal phase is determined (space group R \(\bar 3\) m, z = 3, a = 5.73(1) Å,c = 21.51(1) Å,T = 458 K, Xcalibur diffractometer).     

Thin ferroelectric Nd-doped BiFeO<Subscript>3</Subscript> films with orthorhombic structure

X-ray diffraction and Raman spectroscopy of epitaxial Nd-doped bismuth ferrite films on MgO substrates reveal their orthorhombic symmetry Fmm2 (a = 7.914 Å, b = 7.913 Å, and c = 7.937 Å).     

Atomic structure of a 1<Emphasis Type="Italic">T</Emphasis>-TiSe<Subscript>2</Subscript> surface layer from photoelectron and Auger electron holography data

A three-dimensional (3D) reconstruction of the atomic structure of the (100) surface of a 1T-TiSe₂ layered dichalcogenide crystal has been performed from X-ray photoelectron and Auger electron diffraction data. The diffraction patterns of the emission of Auger electrons of Se(LMM) selenium and photoelectrons of Ti2p titanium have been considered as holographic diagrams. Being processed with the scattering pattern extraction algorithm using the maximum entropy method (SPEA-MEM), they provide individual 3D images of the nearest environment of selenium and titanium atoms in the TiSe₂ lattice. Using reconstructed 3D images, the positions of 128 atoms in the 2 × 2 × 1.5-nm region of the surface layer of TiSe₂ have been determined. The structure of the surface has a 1T polytype. Interatomic distances in the layer and van der Waals gap are larger than the respective parameters in the bulk of the crystal. It is assumed that titanium layers in two Se-Ti-Se upper surface structural units are displaced along the [001] axis. The structure of the surface layer can be described by a unit cell of the P3 space group with the parameters a = 3.85 Å and c = 14.4 Å.     

Lattice dynamics of BiFeO<Subscript>3</Subscript> under hydrostatic pressure

The vibrational frequencies of the BiFeO₃ crystal lattice in the cubic phase (Pm3m) and the rhombohedral paraelectric phase (R3c) are calculated in terms of the ab initio model of an ionic crystal with the inclusion of the dipole and quadrupole polarizabilities. In the ferroelectric phase with the symmetry R3c, the calculated spontaneous polarization of 136 μC cm^?2 agrees well with the experimental data. The dependences of the unit cell volume, the elastic modulus, and the vibrational frequencies on the pressure are calculated. It is found that the frequency of an unstable ferroelectric mode in both the cubic (Pm3m) and rhombohedral (R3c) phases are almost independent of the applied pressure, in contrast to classical ferroelectrics with a perovskite structure, where the ferroelectric instability is very sensitive to a variation in the pressure.     

A new crystalline HMX polymorph: ɛ-HMX

A new crystalline HMX polymorph, ?-HMX, was obtained. ?-HMX crystals were studied by X-ray structure analysis, optical microscopy, and differential scanning calorimetry. Their space group is P2₁/c. The unit cell parameters are a = 21.799(3) Å, b = 10.913(2) Å, c = 10.819(2) Å, and β = 97.43(2)°, V = 2552.15 ų, Z = 4. ?-HMX molecules are not equivalent in crystals and have chair conformations. The heat of the polymorphic transition of ?-HMX into the δ-polymorph was measured. The transition occurred with the intermediate formation of β-HMX. The dependence between the heats of polymorphic transitions and the densities of crystals of various HMX polymorphs was demonstrated. The character of this dependence was to a substantial extent determined by the type of HMX molecule conformation.     

Magnetic behaviour of nano-particles of Fe<Subscript>2.8</Subscript>Zn<Subscript>0.2</Subscript>O<Subscript>4</Subscript>

Magnetization measurements are reported on a nano-particle sample of Znsubstituted spinel ferrite Fe_2.8Zn_0.2O₄ in the temperature range 20–300 K. Analysis of small-angle neutron scattering data shows the sample to have a log-normal particle size distribution of median diameter 64.4 Å and standard deviation 0.38. Magnetization evolves over a long period of timet going nearly linearly with logt. Magnetic anisotropy, estimated by fitting M-logt curve, shows many fold increase over that of bulk particle sample. Major enhancement owes to disordered moments in surface layer. In the nano-particle state as well increasing amount of Zn causes anisotropy to decrease.     

Nuclear excitation by electron transition near the <Emphasis Type="Italic">K</Emphasis>-shell ionization threshold of an atom

A model of nuclear excitation by electron transition near the K-shell ionization threshold of an atom is proposed. The nuclear excitation cross sections have been calculated for ¹⁹⁷Au, ¹⁹³Ir, and ¹⁸⁹Os as functions of the energy of the photons ionizing the atomic shell. It is shown that excitation of ¹⁸⁹Os begins under the K-shell photoionization threshold of Os, while excitation of ¹⁹⁷Au and ¹⁹³Ir begins above the K-shell photoionization threshold of Au and Ir, respectively.     

Structural and electronic properties of solid naphthalene under pressure: density functional calculations

The pressure effect on the geometrical and electronic structures of crystallinenaphthalene is calculated up to 30 GPa by performing density functional calculations. Thelattice parameters a, b, and c, decrease by 1.77 Å (–20.4%), 0.85 Å (–14.1%),and 0.91 Å (–8.2%), respectively, while the monoclinic angle β increasesby 3.95° in this pressureregion. At the highest pressure of 30 GPa the unit cell volume decreases by 62.7%. Thedetailed analysis of the molecular arrangement within crystal structure reveals that themolecular motion becomes more and more localized, and hints towards the evolution ofintermolecular interaction with pressure. Moreover, the electronic structure ofnaphthalene under high pressure is also discussed. A pressure induced decrease of the bandgap is observed.     

Electric field effects in the EPR spectrum of low-spin Ni<Superscript>3+</Superscript> centers in the KTaO<Subscript>3</Subscript> crystal

The electric field effects in the EPR spectra of low-spin (S = 1/2) Ni³⁺ tetragonal centers in KTaO₃ single crystals are investigated. It is revealed that the resonance lines are split and the centers are oriented as a result of the interaction of the external field with the electric dipole moment of the center. The dipole moment of the center is determined to be p = 100 D = 21 e?. An analysis of the set of experimental data obtained permits one to choose correctly the microscopic models for two nickel centers in KTaO₃ crystals among the models discussed in the literature. Original Russian Text ￠ L.S. Sochava, S.A. Basun, V.é. Bursian, A.G. Razdobarin, D.R. Evans, 2007, published in Fizika Tverdogo Tela, 2007, Vol. 49, No. 12, pp. 2157–2160.     

Conduction through localized states in a single crystal of the TlGa<Subscript>0.5</Subscript>Fe<Subscript>0.5</Subscript>Se<Subscript>2</Subscript> alloy

Layered single crystals of the TlGa_0.5Fe_0.5Se₂ alloy in a dc electric field at temperatures ranging from 128 to 178 K are found to possess variable-range-hopping conduction along natural crystal layers through states localized in the vicinity of the Fermi level. The parameters characterizing the electrical conduction in the TlGa_0.5Fe_0.5Se₂ crystals are estimated as follows: the density of states near the Fermi level N_F = 2.8 × 10¹⁷ eV^?1 cm^?3, the spread in energy of these states ΔE = 0.13 eV, the average hopping length R_av = 233 Å, and the concentration of deep-lying traps N _t = 3.6 × 10¹⁶ cm^?3.     

Raman scattering spectroscopy of inclusions of carbon in Al<Subscript>2</Subscript>O<Subscript>3</Subscript> films and its solid solutions with HfO<Subscript>2</Subscript>

We apply Raman scattering spectroscopy to study the nature of carbon inclusions in Al₂O₃ and (HfO₂) _x (Al₂O₃)_{1 ? x} films deposited using volatile complex compounds. Raman spectra of the films under investigation contain D and G vibrational modes, which indicate that carbon clusters of the sp ² configuration tend to form in the films. We estimate the size of clusters from the integrated intensity ratio I _D /I _G and find it to be in the range of 14–20 Å. The content of hydrogen in carbon clusters is calculated from the height of the photoluminescence pedestal and is found to vary from 14 to 30 at % depending on the regime of the film’s synthesis.     

Dark-energy cosmological models in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">G</Emphasis>) gravity

We discuss dark-energy cosmological models in f(G) gravity. For this purpose, a locally rotationally symmetric Bianchi type I cosmological model is considered. First, exact solutions with a well-known form of the f(G) model are explored. One general solution is discussed using a power-law f(G) gravity model and physical quantities are calculated. In particular, Kasner’s universe is recovered and the corresponding f(G) gravity models are reported. Second, the energy conditions for the model under consideration are discussed using graphical analysis. It is concluded that solutions with f(G) = G^5/6 support expansion of universe while those with f(G) = G^1/2 do not favor the current expansion.     

Heat capacity of the La<Subscript>0.9</Subscript>Ag<Subscript>0.1</Subscript>MnO<Subscript>3</Subscript> manganite near the curie temperature

The heat capacity of the La_0.9Ag_0.1MnO₃ manganite is measured in the temperature range 77–350 K and studied in detail in the vicinity of the Curie temperature for the first time. The regularities of the variation in the universal critical parameters in the vicinity of the phase transition point are established. The critical exponent and the amplitude of the heat capacity are calculated to be α = ?0.127 and A ⁺/A ^? = 1.146 with due regard for the scaling corrections. These parameters correspond to the critical behavior within the three-dimensional Heisenberg model. The size of ferromagnetic droplets in the paramagnetic range at T > T _C is estimated as ξ ≈ 19 Å. The results obtained are analyzed thoroughly and compared with theoretical data for a number of model systems.     

Study of the heavy-fermion compound CeRu<Subscript>2</Subscript>Si<Subscript>2</Subscript> by the small-angle neutron scattering method

In order to directly observe neutron scattering by heavy fermion quasiparticles at low temperatures, a CeRu₂Si₂ single crystal has been studied by the small-angle neutron scattering method. In the experiment, neutron scattering is observed at T = 0.85 K for momentum transfers q ≤ 0.04 Å^?1, which is treated as the orbital component of magnetic scattering by heavy fermion quasiparticles. It has been found that the application of a magnetic field H = 1 T leads to both an increase in the observed scattering and its anisotropy with respect to the field direction. Moreover, measurements in the magnetic field reveal additional scattering for q > 0.04 Å^?1, which is well described by a Lorentzian and is interpreted as neutron magnetic scattering by spin-density fluctuations with a correlation radius R_c ≈ 30 Å.     

Energieverteilung von in flüssigem Methan gestreuten kalten Neutronen

The interaction between CH₄ molecules shall be studied by neutron spectroscopic measurements for different phases of the substance. In a first investigation the molecular rotations are found to be completely free in the liquid state. A symmetrical splitting of the levelL=1 is observed. A comparison of the experimental results with transition probabilities calculated only from degrees of degeneracy gives good agreement for transitionsΔL≧2 and for those transitionsΔL=1 which haveL≧2 as the initial state. These transitions, therefore, appear to be rather independent ofL. The experiments indicate futhermore, that also with respect to their translational motions the molecules behave like in a gas.     

Controlled synthesis of photoluminescent Bi<Subscript>4</Subscript>Ti<Subscript>3</Subscript>O<Subscript>12</Subscript> nanoparticles from metal-organic polymeric precursor

Bi₄Ti₃O₁₂ (BIT) nanoparticles with a narrow average particle size distribution in the range of 11–46 nm was synthesized via a metal-organic polymeric precursor process. The crystallite size and lattice parameter of BIT were determined by XRD analysis. At annealing temperatures >550 °C, the orthorhombic BIT compound with lattice parameters a = 5.4489 Å, b = 5.4147 Å, and c = 32.8362 Å was formed while at lower annealing temperatures orthorhombicity was absent. Reaction proceeded via the formation of an intermediate phase at 500 °C with a stoichiometry close to Bi₂Ti₂O₇. The particle size and the agglomerates of the primary particles have been confirmed by FESEM and TEM. The decomposition of the polymeric gel was ascertained in order to evaluate the crystallization process from TG-DSC analysis. Raman spectroscopy was used to investigate the lattice dynamics in BIT nanoparticles. In addition, investigation of the dependence of the visible emission band around the blue–green color emission on annealing temperatures and grain sizes showed that the effect of grain size plays important roles, and that oxygen vacancies may act as the radiative centers responsible for the observed visible emission band.     

Analysis of <Emphasis Type="Italic">p</Emphasis><Superscript>10</Superscript>B scattering within Glauber theory

The differential cross sections for p ¹⁰B scattering are calculated at the energies of 197, 600, and 1000 MeV within Glauber theory. The contributions of single and double collisions are taken into account in the multiple-scattering operator. The contributions of proton collisions with nucleons belonging to various (1s, 1p) shells are estimated in the single-scattering cross sections. A comparison with experimental data and with the result of calculations in the distorted-wave Born approximation (DWBA) at 197 MeV showed that the differential cross sections for p ¹⁰B scattering are adequately described in the region forward scattering angles.     

Effect of encapsulation technology on organic light emitting diode lifetime

A kind of green organic light-emitting diodes (OLED) was prepared via vacuum thermal evaporation, of which the multilayer structure was indium-tin oxide (ITO)/copper-phthalocyanine (CuPc) (200 Å)/N,N′-bis(1-naphthyl)-N,N′-diphenyl-1,1′-biphenyl-4,4′-diamine (α-NPD) (600 Å)/N′-diphenyl-N,N′-tris(8-hydroxyquinoline) aluminium (Alq3) (400 Å):10-(2-benzothiazolyl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-(l)benzopyropyrano(6,7,8-i, j)quinolizin-11-one (C545T) (2%)/Alq3 (200 Å)/LiF (10 Å)/Al (1000 Å). And we used both traditional glass encapsulation and thin film encapsulation (TFE) technologies to protect the device, reducing impact of vapor and oxygen. Organic film offered an excellent surface morphology, while inorganic film was nearly a perfect barrier to vapor and oxygen. Both of them constituted the encapsulation unit of TFE. According to the results of acceleration life test, the operation lifetime of device using TFE was 22% less than that of device using traditional glass cap encapsulation. So, the technology of TFE should be optimized further, and the quality of TFE needs a great improvement. There is a long way to go and a lot of hard work before realizing flexible display with OLED, but the dream will be true one day.