Simulation of the structure and electronic configuration of Pdn(C60)m complexes

The structure and electronic configuration of Pd(C₆₀)₂, Pd₂(C₆₀)₂, Pd₃(C₆₀)₃, and Pd₆(C₆₀)₃ complexes have been simulated in terms of the density functional theory within the Perdew—Burke—Ernzerhof (PBE) approximation. The results of the calculation of the Pd₆(C₆₀)₃ trimer have been used to simulate the structure of the quasi-one-dimensional polymer [C₆₀Pd₃]_n molecule. For this macromolecule, the oneelectron energy levels have been calculated. It has been found that the band gap is 0.6 eV. The calculations have been performed using the crystal orbital method in the extended Hückel approximation. The possibility of using the obtained results for evaluating the catalytic properties of the studied complexes has been discussed.     

A comparative study of surface oxidation behaviour of amorphous and crystallized Ni36Fe32Cr14P12B6 metallic glass using Auger Electron Spectroscopy

Native oxide and in situ oxidation of amorphous Ni₃₆Fe₃₂Cr₁₄P₁₂B₆ have been investigated at room temperature using Auger Electron Spectroscopy. The Ni₃₆Fe₃₂Cr₁₄P₁₂B₆ sample has been annealed as ～ 800 K in UHV and its oxidation behaviour has been studied at room temperature. A comparison of in situ oxidized amorphous and crystallized samples has been carried out.     

X-ray study of phase transitions in the system of solid solutions K2Pb4Nb10O30-Na2Pb4Nb10O30-K6W4Nb6O30

Boundaries of morphotropic phase transitions region in the system of solid solutions K₂Pb₄Nb₁₀O₃₀-Na₂Pb₄Nb₁₀O₃₀-K₆W₄Nb₆O₃₀ with the structure of the tetragonal tungsten bronze have been specified. Presence of the second morphotropic phase transition, perpendicular to the first one has been revealed. The temperature dependences of the structural parameters of some compounds have been investigated. The compounds with high values of Curie temperatures and working temperatures have been obtained.     

Electrical properties of Na<Subscript>2</Subscript>SO<Subscript>4</Subscript>-based composite systems

Composite electrolytes are well-known multiphase systems and exhibit maxima in the conductivity at certain second-phase concentration. An attempt has been made to investigate a number of sodium sulfate (Na₂SO₄)-based composite systems. The dispersoids that have been used are MgO, Al₂O₃, and SiO₂. The samples have been characterized using impedance spectroscopy, X-ray diffraction, and differential scanning calorimetry. The maximum conductivity has been observed for MgO dispersed system, and the percolation threshold has been observed at 30-mol% dispersoid, MgO concentration. Interestingly, two maxima have been observed in case of the Na₂SO₄–SiO₂ and Na₂SO₄–Al₂O₃ composite systems. In the Na₂SO₄–SiO₂ system, the first maximum occurs at lower concentration, i.e., in the range between 10 and 20 mol%, whereas the second occurs at the 40-mol% dispersoid concentration. For the Na₂SO₄–Al₂O₃ system, although slightly indistinguishable, two peaks in the conductivity vs composition plot have been observed around 12- and 30-mol% Al₂O₃ concentrations.     

Melt synthesis and structural properties of opal-V2O5 and opal-VO2 nanocomposites

A method has been proposed for filling bulk and film opals with V₂O₅ and V₂O₅: W melts under the action of capillary forces. The VO₂ and VO₂: W (1.8 mol %) compounds have been synthesized from the V₂O₅ and V₂O₅: W precursors in opal pores. The phase composition and morphology of the nanocomposites prepared have been investigated. It has been revealed that, in the opal-V₂O₅ composite, the filler compound has a texture formed by the directional crystallization of the melt in pores of the opal film. The tunable photonic crystal heterostructure opal/opal-VO₂ has been synthesized using liquid chemical etching.     

Evolution of the mössbauer spectra of ludwigite Co3 − x Fe x O2BO3 with substitution of iron for cobalt

A concentration series of single crystals of iron-cobalt ludwigites Co_{3 ? x} Fe _x O₂BO₃ (x = 0.0125, 0.025, 0.050, 0.10, 1.0) has been synthesized. The structure has been studied using X-ray diffraction and Mössbauer effect. A preferred occupation of nonequivalent crystallographic positions by iron in the ludwigite structure has been revealed. It has been found that the valence of substituting iron ions is three. It has been revealed that the structure of the γ-resonance spectrum of Co₂FeO₂BO₃ is complicated due to a composition disorder in the system.     

Light scattering studies on structural phase transitions

A method of analyzing the overdamped polariton spectra have been developed. Polariton dispersion curves of the soft E-mode in BaTiO₃ have been obtained. By observing polariton peaks of KDP, low-frequency B₂(z) response has been concluded to be oscillatory. Pure E-TO plateau response of KDP has been attributed to the proton motion of E-symmetry in x-y plane. The phase transition in LiNH₄C₄H₄O₆·H₂O has been identified to be the intrinsic ferroelastic transition, by observing a soft acoustic phonon and by comparing with KDP. High pressure polarized Raman spectra of a single domain BNN crystal have been observed using a diamond anvil cell.     

Multicomponent GeSe2-CdI2-TeO2 (Bi2O3) systems: glass formation and properties

The glass-forming regions of the GeSe₂-CdI₂-TeO₂ (I), GeSe₂-CdI₂-Bi₂O₃ (II) and GeSe₂-TeO₂-Bi₂O₃ (III) systems have been determined. The obtained glassy phases have been characterized by their basic physicochemical parameters such as temperatures of glass transition, crystallization, and melting, density and microhardness. The phase T-X diagram of the GeSe₂-CdI₂ system, which is the basic joint line for systems I and II, has been specified. Three non-variant equilibria (two eutectic and one syntectic) have been observed at temperatures 350, 280 and 375 °C for compositions containing 15, 95 and 33.3 mol% GeSe₂, respectively. A new intermediate phase with probable composition of 2CdI₂·GeSe₂ has been formed.     

Availability of water glass/Bi2O3 composites in dielectric and gamma-ray screening applications

ABSTRACT

Sodium silicate (Na₂Si₃O₇) also known as water glass is a very low cost material which is used in many industrial applications such as a builder in detergents, as a binder and adhesive etc. But so far the electrical properties of sodium silicate and its ability to screen radiation have never been investigated. In the present study, the frequency dependent electrical properties and gamma-ray shielding performance of water glass based bismuth oxide composites have been studied for the first time. In accordance with this purpose, Na₂Si₃O₇/Bi₂O₃ glassy composites have been prepared for searching their possible applications in electronics and radiation screening. The surface morphology of the samples have been determined by Scanning Electron Microscope (SEM). The frequency dependent electrical properties such as complex impedance, complex dielectric function and conductivity have been analyzed at room temperature between 1 and 40?MHz. As a result of alternative current (ac) electrical analysis, it has been determined that the Na₂Si₃O₇/Bi₂O₃ composites can be utilized as a dielectric layer in capacitors. On the other hand, since bismuth oxide is an anti-radiative material, the gamma-ray screening parameters such as mass attenuation coefficient, half layer and tenth layer values along with mean free path of the composites have been defined experimentally by using NaI(Tl) scintillation detector for the Ba-133 radiation source at 81 and 356?keV. The values of these parameters have also been checked by Monte–Carlo simulation. Since a good agreement has been assigned between experimental and Monte–Carlo simulation results, the related gamma ray shielding parameters have been determined by Monte–Carlo simulation for other gamma photon energies (140?keV, 208?keV, 468?keV, and 661?keV) which are generated from Tc-99, Lu-177, Ir-132, and Cs-137 sources. Ultimately, Na₂Si₃O₇/Bi₂O₃(35%) composite has been suggested as an eco-friendly, lead-free glassy structured material for the gamma radiation shielding in medical applications.     

An anomalous enhancement in the electrical conductivity of Li2O : B2O3 : Al2O3 glasses

The study of electrical conductivity of 27.5 Li₂O : (72.5 − x) B₂O₃ : x Al₂O₃ glass samples has been carried out. It has been observed that the conductivity exhibits Arrhenius behavior for all samples up to glass transition temperature T_g. Beyond T_g, an anomalous enhancement followed by decrease in conductivity has been observed. The results have been explained by dividing the temperature range into two regions. In region-I, it has been observed that the conductivity variation exhibits a maximum at 2.5 mol% Al₂O₃, which has been explained on the basis of Mixed Glass Former Effect (MGFE). An anomalous enhancement in the conductivity observed in region-II has been attributed to the nucleation in the glass. The subsequent decrease in the conductivity has been attributed to the crystallization of the glass samples.     

The infrared spectrum of 12C2HD: the stretching–bending combination bands in the 1800–4700 cm−1 region

The infrared spectrum of ¹²C₂HD has been observed between 1800 and 4700?cm^?1 by Fourier transform spectroscopy. The ν₁, ν₂ and ν₃ absorption bands and the associated hot and combination bands involving the bending modes up to υ_t?=?υ₄?+?υ₅?=?2 have been investigated. Altogether, 60 vibrational bands were analysed, leading to the spectroscopic characterization of 31 vibrationally excited states. Several perturbations have been observed, but the transitions involving the perturbing states have not been detected. As a consequence, an appropriate treatment of the vibrational or ro-vibrational interactions has not been possible. A tentative assignment of the perturbing states has been proposed. Eventually, global fits for each fundamental vibration and its associated cold and hot bands have been performed.     

Effect of different modes of electrodeposition on supercapacitive properties of MnO2 thin films

In present investigation MnO₂ thin films have been prepared by potentiodynamic (PD), potentiostatic (PS) and galvanostatic (GS) modes of electrodeposition. The effects of different modes on structural, surface morphological and supercapacitive properties of MnO₂ thin films have been investigated. Formation of amorphous phase of MnO₂ by all three modes is confirmed from X-ray diffraction (XRD) patterns. Significant change in the surface morphologies of MnO₂ thin films due to different modes has been observed. The supercapacitive properties of MnO₂ thin films have been studied in 1 M Na₂SO₄ electrolyte. The maximum supercapacitance obtained for potentiodynamic, potentiostatic and galvanostatic modes is 237, 196 and 184 F g⁻¹, respectively. Additionally charge-discharge and impedance of MnO₂ thin films have been investigated.     

Thickness-dependent electrical and optical properties of Ge8Sb2Te11 thin films

The amorphous Ge₈Sb₂Te₁₁thin films with varying thickness are thermally deposited on well-cleaned glass substrate from its polycrystalline bulk. Absence of any sharp peak confirms the amorphous nature of deposited films. Thickness-dependent electrical and optical properties including dc-activation energy, sheet resistivity, optical band gap, band tailing parameter, etc. of Ge₈Sb₂Te₁₁thin films have been studied. The optical parameters have been calculated from transmission, reflection and absorbance data in the spectral range of 200–1100 nm. It has been found that optical band gap and band tailing parameter decreases with the increase in Ge₈Sb₂Te₁₁thin films thickness. The dc-activation energy and sheet resistivity decreases while the crystallization temperature of the amorphous Ge₈Sb₂Te₁₁ films increases with the increase in thickness of the films. The decrease of the sheet resistivity has been substantiated quantitatively using the classical size-effect theory. These results have been explained on the basis of rearrangements of defects and disorders in the amorphous chalcogenide system.     

Leggett mode in cuprate superconductors and the electromagnetic properties of Josephson junctions

The effect of multiple Andreev reflections in YBa₂Cu₃O_{7 ? x} and Tl₂Ba₂Ca₂Cu₃O_{10 ? ??} has been studied. Several independent subharmonic gap structures associated with the multigap character of these superconductors have been revealed on the I(V) and dI/dV characteristics of Andreev contacts. An additional fine structure has been observed, which can be attributed to the emission of Leggett plasmons. The electromagnetic properties of Josephson junctions at a microcrack in Tl₂Ba₂Ca₂Cu₃O_{10 ? ??} have been examined. The magnetic-field dependences of the critical current, as well as Fiske geometric resonances, have been studied in the Josephson regime (SIS type). The fundamental frequency of resonances and the Swihart velocity have been determined.     

Lattice dynamics and superionic properties of Cd1−xPbxF2 crystals

Reflectivity in the infrared range, Raman scattering and ionic transport properties in Cd_1−xPb_xF₂ crystals have been investigated. A “one-mode” behaviour of these crystals has been found. The role of the PbF₂ cation sub-lattice in the anion disordering process has been discussed. A correlation has been found between the ionic transport properties and the fluorine-cation interaction coefficient for Cd_1−xPb_xF₂ crystals.     

DFT investigation of the geometrical and electronic structures of (X = B, N and Si) clusters

Geometrical and electronic structures of C₃₅X fullerenes with , N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D_6h structure of C₃₆ have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites where the carbon atom contributes significantly to the frontier orbitals of C₃₆ and has the weakest interaction with its nearest-neighbor atoms. The relative stability of C₃₅Si and C₃₅B (C₃₅N) has been investigated and high chemical reactivity of C₃₅Si has been predicted. Received 8 July 1999 and Received in final form 4 October 1999     

Electronic properties of tin dichalcogenides (SnS2 and SnSe2)

Using Phillips and Van Vechten's theory the homopolar gap (E_h), ionic gap (E_c) and Penn gap (E_p) have been derived for the layered compound semiconductors SnS₂ and SnSe₂. The values of E_p so derived have been found to be in agreement with the values obtained from the Grimes-Cowley modification of the Penn model, and also with the reflectance spectra of the respective materials. Using the above data the Phillips ionicity has been calculated and the octahedral coordination of SnS₂ and SnSe₂ has been discussed on the basis of the calculated value of ionicity. The bond electronic polarizability has been evaluated using Chemla's approach and the values so obtained have been found in agreement with the values obtained from the Clausius-Mossottirelation. The Varshni formula has been shown to explain fairly well the temperature dependence of energy gap and the constants involved have been derived. The calculated isobaric temperature gradient of E_g[($\text{?E}{}_{\mathrm{g}}\text{?T)}{}_{\mathrm{p}}$] has been found to be in accordance with the reported values, and the electron lattice interaction has been evaluated.     

稀掺杂GaNxAs1－x(x≤0.03)薄膜的调制光谱研究

利用室温下压电调制反射光(PzR)谱技术系统测量了N掺杂浓度为0.0%—3%的分子束外延生长GaN_xAs_1-x薄膜，并对图谱中所观察的光学跃迁进行了指认.在GaN_0.005As_0.995和GaN_0.01As_0.99薄膜的PzR谱中观察到此前只在椭圆偏振谱中才看到的N掺杂相关能态E₁+Δ₁+Δ_N.当N掺杂浓度达到 关键词： 压电调制反射光谱(PzR) xAs_1-x薄膜')" href="#">GaN_xAs_1-x薄膜 分子束外延(MBE)     

The XPS and XAES spectra of Na0.88Mn0.56PS3

Na_0.88Mn_0.56PS₃compounds have been synthesized by starting from MnPS₃ polycrystalline powders by means of a two-step cation-exchange process at a higher intercalation time than the one used for producing the literature reported Na_0.62Mn_0.69PS₃ compounds. The obtained samples have been characterized by X-ray photoelectron spectroscopy (XPS). The resulting spectra of the so-synthesized compounds have been compared with those observed in Na_0.62Mn_0.69PS₃ in our previous paper and similar electronic properties have been noted. In particular by XPS it has been shown that greater sodium content affects neither the core-level binding energies of the host matrix elements nor the type of link between Na⁺ and (Mn_1−xPS₃)⁻.     

High‐resolution stimulated Raman spectroscopy and analysis of the ν1 stretching band of GeD4

The high‐resolution stimulated Raman spectrum of the ν₁ band of GeD₄ with natural isotopic abundance germanium has been recorded. It has been analyzed as part of the ν₁/ν₃ stretching dyad. The ν₁ and ν₃ band centers have been deduced for all the isotopologues. Copyright © 2006 John Wiley & Sons, Ltd.