Structural stability and conductivity of cubic (WO3)x - (Dy2O3)y-(Bi2O3)1−x−y

Isovalent rare earth oxide cubic stabilized bismuth oxides undergo an order-disorder transition of the oxygen sublattice ∼600 °C. Annealing below this temperature leads to a decay in conductivity due to ordering. We recently discovered a high conductivity Bi₂O₃ electrolyte doped with both Dy₂O₃ and WO₃ (DyWSB). The dopants were selected based on their polarizability and its effect on both structural stability and conductivity. Electrical conductivity results of the stabilized bismuth oxide system as function of temperature and time are presented. By manipulating the composition ratio of the dopants, the structural stability was enhanced resulting in a more stable conductivity.     

Structural phase transitions in (CH3)3NHCdCl3

The structure of (CH₃)₃NHCdCl₃ has been determined by single crystal X-ray diffraction at 174K. Phase changes around 342, 374, and 415 K have been detected by DTA and have been correlated with the dynamics of the organic groups via NMR measurements. No change of Laue symmetry has been observed between 170 and 400 K.     

Structural studies of the spin-Peierls system TTF(Au)BDT

The high temperature crystallographic transition of the spin-Peierls system TTF(Au)BDT has been studied by means of X-ray diffraction. The low temperature lattice parameters have been obtained and the analogy with the transition in the Cu-analogue has been established. Neutron scattering studies of both the dimerized phase and the high magnetic field phases have been undertaken.     

Structural and compositional stability of Co oxide grown on (001) bct Co

Room temperature (RT) adsorption of oxygen on the (001) surface of metastable, cubic Co film epitaxially grown on a Fe substrate results in the formation of about 7 monolayers (ML) crystalline CoO film, in the typical rocksalt structure 45° rotated with respect to the square unit mesh of the underlying Co film. We investigated the stability of this oxide layer upon annealing in the RT–620 K temperature range, by means of primary-beam diffraction modulated electron emission (PDMEE), and X-ray photoelectron spectroscopy (XPS). For temperatures up to 570 K, film thickness and local order are preserved, in spite of an increasing number of Co and O atoms bonded in sites of reduced coordination. For larger temperatures, thickness also reduces, but the oxide film is still characterized by a high degree of CoO-like local order.     

Photochromism mechanism and relative stability of dinitrobenzylpyridine

UV and IR spectra, are considered, together with the effects of temperature, solvents, and radiation intensity for this class of compound; the conditions for observing the effects are reported. The mechanism is elucidated via calculations of the relative stability of the tautomers of-dinitrobenzylpyridine by the Pariser-Parr-Pople method. It is found that the most probable structure for the colored form is an acynitro one, and the acidity of the solution determines whether this exists in the neutral, or anionic form. This agrees with the kinetics of the reverse reaction.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 68–73, April 1972.     

LEED and STM studies of the stability of the MoO2(100) surface

Atomic scale images and low energy electron diffraction pattern of a MoO₂(100) single crystal surface are presented, which show different structural modifications depending on surface preparation. A short in-situ heat treatment of the as-grown single crystal results in an atomically ordered surface whose diffraction pattern and STM images are consistent with those expected from the bulk structure. The symmetry of the STM images suggests an oxygen termination of the surface. A significantly longer heat treatment causes a thermodynamically stable (4 × 1) reconstruction which is interpreted to be due to a loss of oxygen chains. The (4 × 1) reconstruction vanishes after Ar-ion-sputtering and subsequent annealing. Additional long sputtering cycles result in a (2 × 1) reconstruction. The observed surface reconstructions can be transformed into each other by heating or sputtering cycles.     

中等尺寸SiN团簇结构和相对稳定性的研究(21≤N≤50,N=60)

在过去二十年里,对中等尺寸硅团簇的研究一直十分活跃.为阐明低能团簇从中等到大尺寸的生长行为,我们对SiN团簇在21≤N≤50,和N=60的结构和相对稳定性进行论述.对Si21-Si29,除Si27外最低能量结构是扁长形.对N≥30,SiN团簇倾向于形成填充富勒烯结构.随着团簇尺寸的增大(N≥41),内部开始出现四面体结构,可视为金刚石晶格结构形成的初始阶段.当团簇尺寸达到N=60时,其已偏离小团簇的类分子行为,但向块体结构的转变还没完成.中等尺寸硅团簇的填充富勒烯结构可以被看作是从类分子向块体过渡的中间阶段.     

The relative stability of superheavy elements

The relative stability of superheavy elements against beta-decay and spontaneous fission has been investigated. A simple criterion of beta-stability using the Fermi gas model has been developed, tested in the range of stable nuclei and extended to the superheavy region. Spontaneous fission half-lives have been calculated using the statistical model in the expected region of relative beta-stability for superheavy nuclei. Our results have been compared with previous calculations.     

Spectroscope studies of YAlO_3: (Lu~(3 )Nd~(3 ))

An increase of the Nd~(3 ) doping concentration and an enhancement of the laser induced fluorescence in the single crystal of YAlO_3: (Lu~(3 ), Nd~(3 )) have been observed and are attributed to the size compensation effect. The low temperature (4.2K) fluorescence spectra indicate that the structure of the sharp lines arising from the radiative transitions of Nd~(3 ) ions is not changed by the existence of Lu~(3 ) ions, but the emission lines are inhomogeneously more broadened. Besides, it has been observed that the fluorescence due to the radiative transition from the Stark's sublevel R_2 of the metastable level ~4F_(3/2) to the sublevels Y_1 of the manifold ~4I_(11/2) decreases with decreasing temperature and the fluorescence arising from the transitions R_1→Y_1 is relatively increased. The experimental fact is qualitatively interpreted.     

Structural and ionic conductivity studies of solid polymer electrolytes based on poly (vinylchloride) and poly (methylmethacrylate) blends

Thin film of poly (vinylchloride) and poly (methylmethacrylate) blend polymer electrolytes plasticized with a combination of DBP and Li₂SO₄ salts have been prepared by solution casting technique. The prepared films were subjected to a.c. impedance measurements as a function of temperature ranging from 304–373 K. The maximum conductivity at 304 K was found to be 1.24 × 10⁻⁸ S·cm⁻¹ for PVC-PMMA-Li₂SO₄-DBP (7.5-17.5-5-70 mole-%). Temperature dependence studies on the ionic conductivity in the PVC-PMMA-Li₂SO₄-DBP system suggest that the ion conduction follows the Williams-Landel-Ferry (WLF) mechanism, which is further confirmed by Vogel-Tamman-Fulcher (VTF) plots. XRD, FTIR, SEM and thermal studies revealed complex formation in.     

Structural Study of N-(1-Benzoyl-3-Pyrrolidinyl) Benzamide

Oxazolidinones show potent activity against vancomycin-resistant Staphylococcus aureus(VRSA) species, and are currently under active development. We present NMR spectroscopy and molecular dynamics calculation studies on N-(1-benzoyl-3-pyrrolidinyl) benzamide, an oxazolidinone derivative with substitution at the amine group of 3-pyrrolidinamine. the ¹H-NMR and ¹³C-NMR spectra exhibited two sets of peaks, one major and one minor, giving rise to the existence of isomers at room temperature. In order to deduce the nature of its isomeric distribution, a series of derivatives were synthesized and analyzed using NMR spectroscopy and computer-aided molecular modeling (CAMM) simulations. the results suggest that rotation of the benzoyl group attached to the secondary amine in N-(1-benzoyl-3-pyrrolidinyl) benzamide is responsible for conformational heterogeneity.     

PbnSn(n=1-19)合金团簇的结构稳定性及其半导体—金属性转变

基于密度泛函理论（DFT）,采用广义梯度近似（GGA）计算了PbnSn(n=1-19)合金团簇的结构演化、结合能和电子结构。结果表明Sn原子的掺杂增强了Pbn团簇的稳定性,其碎裂行为也很好地符合了已有的实验结果。随着PbnSn合金团簇尺寸的增加,其几何结构由类似于密堆积构型向松散构型演化,具体的转变尺寸为总原子数N=14。PbnSn团簇的HOMO-LUMO能隙呈现出先增加后降低的趋势,在6原子时达到最大值1.6eV,表现出显著的半导体性质和尺寸依赖。当N≥7时,能隙振荡减小,呈现出微弱的半导体性向金属性的转变行为。     

Structural stability and mechanical properties of Be3N2 under high pressure

Abstract

A theoretical investigations on the structural stability and mechanical properties of Be₃N₂ crystallising in α and β phases was performed using first-principles calculations based on density functional theory. The obtained ground state structure and mechanical properties are in excellent agreement with the available experimental and theoretical data. A full elastic tensor and crystal anisotropy of Be₃N₂ in two phases are determined in the wide pressure range. Results indicated that the two phases of Be₃N₂ are mechanically stable and strongly pressure dependent in the range of pressure from 0 to 80 GPa. The superior mechanical properties show that the two phases of Be₃N₂ are potential candidate structures to be the hard material. And the α-Be₃N₂ has better mechanical properties than β-Be₃N₂. By the calculated B/G ratio, it is predicted that both phases are intrinsically brittleness and strongly prone to ductility when the pressure is above 65.6 and 68.5 GPa, respectively. Additionally, the pressure-induced elastic anisotropy analysis indicates that the elastically anisotropic of Be₃N₂ in both phases is strengthening with increasing pressure, and strongly dependent on the propagation direction.     

Structural studies of the reconstructed W(001) surface with MeV ion scattering

The structure of the clean, reconstructed W(001) surface has been studied by MeV ion back-scattering channeling. We extract quantitative information on the number of displaced surface atoms (～ $\text{1}\text{2}$ monolayer) and the magnitude of the lateral component of their displacement (～ 0.23 Å) by measuring the energy dependence of the surface peak.     

Structural and magnetic studies on transition metal (Mn, Co) doped ZnO nanoparticles

We report on the structural and magnetic properties of the nanocrystalline samples of Zn_1−x(TM)_xO (TM=Mn, Co and x=0.02, 0.05, 0.10) synthesized by chemical vapor deposition (CVD) method using different carrier gases i.e., Argon (Ar), Oxygen (O₂) and Nitrogen (N₂). X-ray diffraction (XRD) and transmission electron microscopy (TEM) studies reveal wurtzite structure of pure ZnO in all the samples and particle sizes in the range of 15-40 nm. No evidence of any secondary phases having room temperature ferromagnetic behavior has been observed through XRD and TEM studies. Magnetic measurements reveal presence of mixed magnetic phases in the samples, which may be the reason for the low saturation magnetization in the nanoparticles.     

Structural and physical properties of BiFeO3 thin films epitaxially grown on SrTiO3（001） and polar（111） surfaces

The influence of surface polarity on the structural properties of BiFeO3 （BFO） thin films is investigated. BFO thin films are epitaxially grown on SrTiO3 （STO） （100） and polar （111） surfaces by oxygen plasma-assisted molecular beam epitaxy. It is shown that the crystal structure, surface morphology, and defect states of BFO films grown on STO substrates with nonpolar （001） or polar （111） surfaces perform very differently. BFO/STO （001）is a fully strained tetragonal phase with orientation relationship （001）[100]BFOII（001）[100]STO, while BFO/STO （111） is a rhombohedral phase. BFO/STO （111） has rougher surface morphology and less defect states, which results in reduced leakage current and lower dielectric loss. Moreover, BFO films on both STO （001） and STO （111） are direct band oxides with similar band gaps of 2.65 eV and 2.67 eV, respectively.     

X-ray and dielectric studies of Sm2(MoO4)3

The polycrystalline samples of Sm₂(MoO₄)₃ have been prepared by heating appropriate quantities of oxides. The X-ray powder diffraction technique has been used to provide information about lattice parameter, space group and basic structure. The dielectric constant has been measured as a function of frequency (560 Hz-13 MHz) and temperature (30–220°C) to know the ferroelectric transition temperature.     

Heat-capacity studies of (3)He in (3)He-(4)He mixture films and the coverage dependence of the two-dimensional (3)He Landau Fermi-liquid parameters

The heat capacity of (3)He in (3)He-(4)He mixture films on a nuclepore substrate is reported over the temperature range 90相似文献