INVESTIGATIONS ABOUT THE DYNAMICAL ELECTRON SCATTERING BY A HEXAGON-PRISM β-Si3N4 WHISKER

The dynamical electron scattering effects by a hexagon-prism β-Si₃N₄ whisker were investigated. The 002 dark field images of the wedges of the whisker along [110] direction showed sinusoidal fringes, in which there existed great differences in fringe period under two- and N-beam conditions. Fine structures of the corresponding diffraction spots under two-beam condition were also very different from those under many-beam condition. Such dynamical scattering effects were analyzed quantitatively.     

交叉分子束方法研究H+CH4和H+CD4反应:CH3/CD3的振动激发态产物通道

We study the H+CH₄/CD₄→H₂/HD+CH₃/CD₃ reactions using the time sliced velocity map ion imaging technique. Ion images of the CH₃/CD₃ products were measured by the (2+1) resonance enhanced multi-photon ionization (REMPI) detection method. Besides the CH₃/CD₃ products in the ground state, ion images of the vibrationally excited CH₃/CD₃ products were also observed at two collision energies of 0.72 and 1.06 eV. It is shown that the angular distribution of the products CH₃/CD₃ in vibrationally excited states gradually vary from backward scattering to sideways scattering as the collision energy increases. Compared to the CH₃/CD₃ products in the ground state, the CH₃/CD₃ products in vibrationally excited states tend to be more sideways scattered, indicating that larger impact parameters play a more important role in the vibrationally excited product channels.     

纤维状TiO2/BiVO4异质结的高可见光光催化性能

Novel TiO₂/BiVO₄ microfiber heterojunctions were constructed using cotton as biomorphic templates. The as-synthesized samples were characterized by scanning electron microscope, X-ray diffraction, X-ray photoelectron spectroscopy, UV-Vis diffuse reflectance spectra and photocatalytic experiment. The morphology of the as-synthesized TiO₂/BiVO₄ composites was consisted of a large quantity of microfiber structures with diameter from 2.5 μm to 5 μm, and the surface of samples became more coarse and compact with the increase of weight ratio of TiO₂. The TiO₂/BiVO₄ samples with proper content (10.00wt%) showed the highest pho-tocatalytic degradation activity for methylene blue (MB) degradation among all the samples under visible light, and 88.58%MB could be degraded within 150 min. The enhancement of photocatalytic activity was mainly attributed to the formation of n-n heterojunction at the contact interface of TiO₂ and BiVO₄, which not only narrowed the band gap of BiVO₄ for extending the absorption range of visible light, but also promoted the transfer of charge carriers across interface. A possible photodegradation mechanism of MB in the presence of TiO₂/BiVO₄ microfibrous photocatalyst was proposed.     

Solvent effects on the S0→S2 absorption spectra of β-carotene

Absorption spectra of β -carotene in 31 solvents are measured in ambient conditions. Solvent effects on the 0--0 band energy, the bandwidth, and the transition moment of the S₀ → S₂ transition are analysed. The discrepancies between published results of the solvent effects on the 0--0 band energy are explained by taking into account microscopic solute-solvent interactions. The contributions of polarity and polarizability of solvents to 0--0 band energy and bandwidth are quantitatively distinguished. The 0--0 transition energy of the S₂ state at the gas phase is predicted to locate between 23000 and 23600~cm^-1.     

Investigation of the A2Σ- state of CuO by laser-induced fluorescence

The laser-induced fluorescence excitation spectrum of the A²Σ^－X²Π_3/2 transition of CuO in the 540－620nm region has been studied, where the CuO molecule was produced by using the technique of dc discharge reaction under a supersonic condition. We have recorded and rotationally analysed the 0－0, 1－0, 2－0 and 3－0 bands. The rotational constants of the upper state A²Σ^- were determined and vibrational constants improved. In addition, the lifetime measurement for the A²Σ^- state was carried out under the collision-free condition, and the lifetimes obtained are 469±2, 456±2, 488±3 and 490±4ns for v'=0, v'=1, v'=2 and v'=3 levels, respectively.     

The effect of anti-hydrogen bond on Fermi resonance: A Raman spectroscopic study of the Fermi doublet ν1—ν12 of liquid pyridine

The effects of anti-hydrogen bond on the ν₁—ν₁₂ Fermi resonance (FR) of pyridine are experimentally investigated by using Raman scattering spectroscopy. Three systems, pyridine/water, pyridine/formamide, pyridine/carbon tetrachloride, provide varying degrees of strength for the diluent-pyridine anti-hydrogen bond complex. Water forms a stronger anti-hydrogen bond with pyridine than with formamide, and in the case of adding non-polar solvent carbon tetrachloride, which is neither a hydrogen bond donor nor an acceptor and incapable of forming hydrogen bond with pyridine, the intermolecular distance of pyridine will increase and the interaction of pyridine molecules will reduce. The dilution studies are performed on the three systems. Comparing with the values of Fermi coupling coefficient W of the ring breathing mode ν ₁ and triangle mode ν ₁₂ of pyridine at different volume concentrations, which are calculated according to the Bertran equations, in three systems, we find that the solution with the strongest anti-hydrogen bond, water, shows the fastest change in the ν₁—ν₁₂ Fermi coupling coefficient W with the volume concentration varying, followed by the formamide and carbon tetrachloride solutions. These results suggest that the stronger anti-hydrogen bond-forming effect will cause a greater reduction in the strength of the ν₁—ν₁₂ FR of pyridine. According to the mechanism of the formation of anti-hydrogen bond in the complexes and the FR theory, a qualitative explanation for the anti-hydrogen bond effect in reducing the strength of the ν₁—ν₁₂ FR of pyridine is given.     

COMPETITION EFFECT IN ATOMIC-MOLECULAR SYSTEM

The competition effects among the processes that occur in the two-photon 3S→4D excitation of Na atom in Na-Na₂ vapour mixture are observed: such as atomic ionization, optical-pumped stimulated radiation, four-wave frequency mixing and molecular stimulated diffuse-band radiation, etc. The dip at the two-photon resonance in the excitation spectrum for the diffuse-band radiation under high temperature condition is interpreted as the suppression of population in 4D state.     

丙烷与O(3P)反应机理和动力学的理论研究

The reaction of C₃H₈+O(³P)→C₃H₇+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Møller-Plesset perturbation method and the single-point energy is computed using the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C₃H₈+O(³P)→i-C₃H₇+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogen-abstraction from propane involving reaction channel competitions is helpful for the under-standing of propane combustion.     

STUDY OF HALOGEN DOPING IN POLYCRYSTALLINE YBa2Cu3O7-δ

This paper presents systematically the doping effects of halogens in YBa₂Cu₃O_7-δ polycrystalline samples, with a series of concentrations of fluorine, chlorine, bromine or iodine. All samples were prepared by chemical method of citrate pyrolysis, which makes the halogen concentration in the samples more uniform. Samples doped with F have T_c as high as 94.5K, Cl, Br and I dopings also raise T_c to a certain extent. In addition, the influence of halogen doping on critical current density, morphology, constitution and so forth is discussed.     

HIGH-RESOLUTION ANALYSIS OF THE ν2+2ν3 BAND OF HDO

The Fourier transform spectrum of the ν₂+2ν₃ band of the HDO molecule was recorded with a resolution of 0.02 cm^-1. The spectrum was rotational analysed and the spectroscopic parameters of the (0,1,2) state were estimated in terms of Watson's effective rotational Hamiltonian model and also the model in the Padé-Borel approximation form. They reproduce the upper energy levels with an accuracy close to the experimental uncertainty of 0.001 cm^-1.     

SIMULATION OF OCCUPATION FUNCTION FOR THERMALLY STIMULATED CONDUCTIVITY IN AMORPHOUS SEMICONDUCTORS

The occupation functions for the general condition f(E,T), for the high field approx-imation (HTSC) f_H(E,T) and for the steady state photoconductivity (SSPC) f_P(E,T) in the thermally stimulated conductivity (TSC) of amorphous semiconductors have been inves-tigated. It was found that the occupation function f(E,T) in TSC is in excellent agreement with the occupation function in SSPC f_P(E,T) under the condition of σ_TSC(T) = σ_P(T).There is a large difference between f_P(E,T) and f_H(E,T), which can be much reduced by introducing an effective attempt to escape frequency ν_eff in the calculation of f_H (E, T). The results show that the mobility-lifetime product (μτ) in TSC obtained from SSPC measure-ments under the above condition is valid. For high field approximation TSC, the simulated ν_eff is found to be temperature dependent.     

纯Cr2O3包覆Li4Ti5O12微球的制备及其储锂性能研究

The pure Cr₂O₃ coated Li₄Ti₅O₁₂ microspheres were prepared by a facile and cheap solutionbased method with basic chromium(III) nitrate solution (pH=11.9). And their Li-storage properties were investigated as anode materials for lithium rechargeable batteries. The pure Cr₂O₃ works as an adhesive interface to strengthen the connections between Li₄Ti₅O₁₂ particles, providing more electric conduction channels, and reduce the inter-particle resistance. Moreover, LixCr₂O₃, formed by the lithiation of Cr₂O₃, can further stabilize Li₇Ti₅O₁₂ with high electric conductivity on the surface of particles. While in the acid chromium solution (pH=3.2) modification, besides Cr₂O₃, Li₂CrO₄ and TiO₂ phases were also found in the final product. Li₂CrO₄ is toxic and the presence of TiO₂ is not welcome to improve the electrochemical performance of Li₄Ti₅O₁₂ microspheres. The reversible capacity of 1% Cr₂O₃-coated sample with the basic chromium solution modification was 180 mAh/g at 0.1 C, and 134 mAh/g at 10 C. Moreover, it was even as high as 127 mAh/g at 5 C after 600 cycles. At-20℃, its reversible specific capacity was still as high as 118 mAh/g.     

基于Co3O4修饰SnO2纳米纤维的高响应和高选择性乙醇气体传感器

SnO₂ nanofibers were synthesized by electrospinning and modified with Co₃O₄ via impregnation in this work. Chemical composition and morphology of the nanofibers were systematically characterized, and their gas sensing properties were investigated. Results showed that Co₃O₄ modification significantly enhanced the sensing performance of SnO₂ nanofibers to ethanol gas. For a sample with 1.2 mol% Co₃O₄, the response to 100 ppm ethanol was 38.0 at 300℃, about 6.7 times larger than that of SnO₂ nanofibers. In addition, the response/recovery time was also greatly reduced. A power-law dependence of the sensor response on the ethanol concentration as well as excellent ethanol selectivity was observed for the Co₃O₄/SnO₂ sensor. The enhanced ethanol sensing performance may be attributed to the formation of p-n heterojunctions between the two oxides.     

Growth of aligned single-walled carbon nanotubes under ac electric fields through floating catalyst chemical vapour deposition

Through floating catalyst chemical vapour deposition(CVD) method,well-aligned isolated single-walled carbon nanotubes (SWCNTs) and their bundles were deposited on the metal electrodes patterned on the SiO₂/Si surface under ac electric fields at relatively low temperature(280℃). It was indicated that SWCNTs were effectively aligned under ac electric fields after they had just grown in the furnace.The time for a SWCNT to be aligned in the electric field and the effect of gas flow were estimated. Polarized Raman scattering was performed to characterize the aligned structure of SWCNTs. This method would be very useful for the controlled fabrication and preparation of SWCNTs in practical applications.     

ELECTRONIC AND OPTICAL PROPERTIES OF STRAINED WURTZITE GaN

Band structures of wurtzite GaN (α-GaN) under strains in the region -5%—5% are calculated in a tight-binding framework. The empirical scaling rule has been used for considering the effects of hydroatatic strains. The scaling indexes are determined by fitting the deformation-potential constants with other theoretical values. The band gap at Γ point increases with the absolute value of strains. GaN turns to be of indirect band gap when strains reach 5 %. The density of states and the imaginary part of dialectic function (ε₂(ω)) are studied. Both the shape and energy position of the highest peak in the ε₂(ω) spectrum successively change with the strains. The real part of dielectric/unction, refractive index and the effects of the strains on them are also shown.     

Optoelectronic effects in p-CdGeAs2 single crystals and structures based on them

Spectra of inelastic light scattering by optical phonons in p-CdGeAs₂ single crystals were obtained for the first time. The observed clear polarization dependence and the absence of any appreciable dependence of the intensity and frequency of the observed lines when the sample is swept in ≈300 μm steps indicates these CdGeAs₂ single crystals grown by directional crystallization from a near-stoichiometric flux, are of high quality and homogeneous. The type of symmetry of the observed phonon lines is interpreted and it is shown that the force constants in CdGeAs₂ and CdSnP₂ crystals differ slightly. Temperature dependences of the electrical conductivity and the Hall constant were studied in oriented homogeneous p-CdGeAs₂ single crystals. It was established that the conductivity of these crystals is determined by the deep acceptor level E _A=0.175 eV and has the degree of compensation 0.5–0.6. The temperature dependence of the Hall mobility reflects the competition between impurity and lattice mechanisms of hole scattering. The photosensitivity of In/CdGeAs₂ surface barrier structures reaches 20 μA/W at T=300 K and remains at this level within the fundamental absorption of CdGeAs₂. It is concluded that these structures may be used as wide-band photoconverters for natural light and as selective photoanalyzers for linearly polarized radiation. Fiz. Tverd. Tela (St. Petersburg) 40, 212–216 (February 1998)     

LECTRONIC STRUCTURE STUDIES OF Bi2Sr2CaCu2-xSnxO8+δ SYSTEM

Photoemission measurements have been carried out for Bi₂Sr₂CaCu_2-xSn_xO_8+δ system with conventional x-ray photoemission spectroscopy for core-level spectra and synchrotron radiation photoemission spectroscopy for valence band. With Sn doping, all core levels shift differently in binding energy, and the intensity near fermi energy becomes smaller in valence hand. From the experiment, we can deduce that the shifts of all core levels and valence hands may involve some other mechanisms, such ms electrostatic effects, in addition to binding energy referencing effects. We argue that the chemical environment plays a crucial role in the electronic structure of high-temperature superconductors.     

The dielectric behaviour of doped near-stoichiometric lithium niobate in the terahertz range

The dielectric properties of near-stoichiometric LiNbO₃:Fe and LiNbO₃:Ce single crystals have been investigated using terahertz time domain spectroscopy in a frequency range of 0.7-1.6 THz at room temperature. When coupled with an applied external optical field, obvious photorefractive effects were observed, resulting in a modulation of the complex dielectric constant for the crystals. The variation in refractive index, |Δn|, had a linear relationship with the applied light intensity, accompanied by a step-like decrease at high intensity. The findings were attributed to the internal space charge field of the photorefraction and the light-induced domain reversal in the crystals.     

ELECTRONIC STRUCTURE OF Hg0.8Pb0.2Ba2Ca2Cu3O8+δ: THE ROLE OF Pb DOPING, OXYGEN DOPING AND HIGH PRESSURE

The effects of Pb doping, oxygen doping (δ= 0.1,0.2,0.4 and 0.5) and high pressate (4, 8, 15 and 20GPa) on the electronic structure of Hg_0.8Pb_0.2Ba₂Ca₂Cu₃O_8+δ have been examined by the recursion method. Our calculations show that Pb doping only decreases the hole concentration slightly and oxygen doping increases the hole concentration monotonically and significantly as δ varies from 0 to 0.5, with each excess oxygen atom contributing about 1.7 holes to the CuO₂ layers. The optimal δ is estimated to be around 0.4, The hole conceatration increases initially with pres-sure but decreases as P > 8GPa (i.e., dn/dP does change sign at ～ 8GPa). The suppressed T_c(P) by Pb substitution has to be described in the modified Neumeier's model.     

STRESS ANALYSIS IN CUBIC BORON NITRIDE FILMS BY X-RAY DIFFRACTION USING sin2 ψ METHOD

The boron nitride (BN) films containing cubic boron nitride (c-BN) and hexagonal boron nitride (h-BN) were prepared by radio frequency a ssisted thermal filament chemical vapor deposition. The stress and strain in BN films were investigated by X-ray diffraction analysis using the sin² ψ method. The results showed that both c-BN and h-BN in the same film have similar values of elastic strain, however, the compressive stress in c-BN is much greater than that in h-BN for the same film. Both stress and strain gradually decre ased with the increase of substrate temperature (T_s). The effective stress in the films calculated by the effective stress model increased with the increase of T_s. Furthermore, the dependence of effective stress in the films on T_s was also investigated.