Effect of annealing on structural and optical properties of lead tungstate microcrystals

Shuttle-like lead tungstate (PbWO₄) microcrystals are synthesized at room temperature using the precipitation method with the cetyltrimethyl ammonium bromide. Results from both the X-ray diffraction and the scanning electron microscopy show that the lattice distortions of the PbWO₄ microcrystals are reduced significantly when the annealing temperature is increased to 873 K. The result from the ultraviolet-visible diffuse reflectance spectroscopy shows that the exciton absorption appears in the sample annealed at 673 K. The self-trapped exciton luminescence due to the Jahn-Teller effect is also observed in the blue band. The interstitial oxygen ions in the WO₄^2- groups are mainly resposible for the enhancement effect of the green luminescence of the annealed samples. The above results are supported by the spectrum analysis of the as-grown and the post-annealed samples using the X-ray photoelectron spectroscopy.     

Adaptive Feedback Stabilization with Quantized State Measurements for a Class of Chaotic Systems

We investigate asymptotical stabilization for a class of chaotic systems by means of quantization measurements of states. The quantizer adopted in this paper takes finite many values. In particular, one zoomer is placed at the input terminal of the quantizer, and another zoomer is located at the output terminal of the quantizer. The zoomers possess a common adjustable time-varying parameter. By using the adaptive laws for the time-varying parameter and estimating boundary error of values of quantization, the stabilization feedback controller with the quantized state measurements is proposed for a class of chaotic systems. Finally, some numerical examples are given to demonstrate the validity of the proposed methods.     

含有咪唑生色团系列树型有机分子二阶非线性光学性质的密度泛函理论研究

应用密度泛函理论(DFT)B3LYP/6-31G*方法计算研究了系列树型含有咪唑生色团的有机分子的结构和非线性光学性质.计算结果表明:该系列分子具有A- -D- -A(A:受体,D:给体)结构,分子基态的偶极矩、极化率、二阶NLO系数( )随共轭链的增长及吸电子基的增强而增大;同时,前线轨道能级差值越小此类分子的二阶极化率总有效值( )越大.计算的吸收光谱显示此系列树型分子在低能区域247.79nm-419.87nm都有一个最强吸收,并且均是最高占据轨道与最低空轨道之间的跃迁.     

Accurate ab initio-based DMBE potential energy surface for HLi2(X 2A′) via scaling of the external correlation

A globally accurate potential energy surface is reported for the electronic ground-state HLi₂ by fitting ab initio energies to double many-body expansion formalism. The total 3726 ab initio energies used to map the HLi₂ potential energy surface are calculated using the multi-reference configuration interaction method, with their dynamical correlation being semiempirically corrected by the double many-body expansion-scaled external correlation method. The current potential energy surface generates an excellent fit of the ab initio energies, showing a small root-mean squared derivation of 0.636 ? kcal ? mol^-1. The topographical features of the HLi₂ potential energy surface are examined in detail, which concludes that the H + Li₂(X ? ¹ Σ _g ) → Li + LiH(X ? ¹ Σ) reaction is essentially barrierless and the exothermicity is calculated to be 33.668 ? kcal ? mol^-1, thus corroborates the available experimental and theoretical results.     

Theoretical study of stereodynamics for the N+H2/D2/T2 reactions

The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2（I^2A＇） potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P（θr）, P（φr）, and P（θr, φr） with different collision energies and target molecules H2/D2/T2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the ＂in-plane＂ mechanism through the calculated distribution function P（θr, φr）. The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.     

高速高饱和单行载流子光探测器的设计与分析

设计了一种In P基的背入射台面结构的单行载流子光探测器.通过在吸收层中采取高斯型掺杂界面及引入合适厚度和掺杂浓度的崖层,使得光探测器同时具备了高速和高饱和电流特性.理论分析表明,在光敏面为14μm2、反向偏压为2 V条件下,该器件的3 d B带宽可达58 GHz,直流饱和电流高达158 m A.在大功率光注入条件下,详细分析了光探测器带宽降低和电流饱和现象,得出能带偏移和电场坍塌是其根本原因的结论.     

New Exact Solutions and Evolution of Solitons in Background Waves for (2+1)-Dimensional Modified Dispersive Water-Wave System

With the help of the conditional similarity reduction method, some new exact solutions of the (2+1)-dimensional modified dispersive water-wave system (MDWW) are obtained. Based on the derived solution, we investigate the evolution of solitons in the background waves.     

Excited State Properties of Fluorine-Substituted Hexabenzocoronene： A Quantum-Chemical Characterization

The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 （2005） 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.     

Topological Structure of Vortex Solution in Jackiw-Pi Model

By using φ-mapping method, we discuss the topological structure of the self-duality solution in Jackiw-Pi model in terms of gauge potential decomposition. We set up relationship between Chern-Simons vortex solution and topological number, which is determined by Hopf index and Brouwer degree. We also give the quantization of flux in this case. Then, we study the angular momentum of the vortex, which can be expressed in terms of the flux.