W_(20)O_(58)(010)表面氢吸附机理的第一性原理研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法,在广义梯度近似下,研究了W_(20)O_(58)晶胞、W_(20)O_(58)(010)表面结构及其氢吸附机理.计算结果表明:W_(20)O_(58)晶体理论带隙宽度为0.8 eV,为间接带隙,具有金属性.W_(20)O_(58)晶体中W—O共振较强,以共价键居多.W_(20)O_(58)(010)表面有WO终止(010)表面和O终止(010)表面,表面结构优化后使得W—O键长和W—O—W键角改变,从而实现表面弛豫.分别计算了H_2分子吸附在WO终止(001)表面和O终止(001)表面的WO-L-O_(1c),WO-V-O_(1c),WO-L-O_(2c),WO-V-O_(2c),O-L-O_(1c)和O-V-O_(1c)六种吸附构型,其中WO-L-O_(1c),WO-V-O_(1c)和WO-L-O_(2c)这三种吸附构型不稳定;而WO-V-O_(2c),O-L-O_(1c)和O-V-O_(1c)这三种吸附构型都很稳定,H_2分子都解离成两个H原子,吸附能均为负值,分别为-1.164,-1.021和-3.11 eV.WO-V-O_(2c)吸附构型的两个H原子分别吸附在O和W原子上;O-L-O_(1c)吸附构型的两个H原子,一个与O原子成键,另一个远离了表面.其中O-V-O_(1c)吸附构型最稳定,两个H原子失去电子,为O原子提供电子.分析其吸附前后的态密度,H的1s轨道电子与O的2p,2s轨道电子相互作用,均形成了一些较强的成键电子峰,两个H原子分别与O_(1c)形成化学键,最终吸附反应生成了一个H_2O分子,同时产生了一个表面氧空位.     

水相法制备CdS纳米棒

水相法制备CdS纳米棒;cds纳米棒;水相溶液;晶体生长;乙二胺     

Soliton Solutions,Bcklund Transformations and Lax Pair for a(3 + 1)-Dimensional Variable-Coefficient Kadomtsev–Petviashvili Equation in Fluids

Under investigation in this paper is a(3 + 1)-dimensional variable-coefficient Kadomtsev–Petviashvili equation, which describes the propagation of surface and internal water waves. By virtue of the binary Bell polynomials,symbolic computation and auxiliary independent variable, the bilinear forms, soliton solutions, B¨acklund transformations and Lax pair are obtained. Variable coefficients of the equation can affect the solitonic structure, when they are specially chosen, while curved and linear solitons are illustrated. Elastic collisions between/among two and three solitons are discussed, through which the solitons keep their original shapes invariant except for some phase shifts.     

一些非线性发展方程的Fourier方法

建立在三角插值基础上的配置方法叫作Fourier方法(或拟谱方法)。三角插值具有很好的逼近性质,这使得Fourier方法成为一种高精度的数值方法。自Kreiss和Oliger1972年提出Fourier方法后,此方法便广泛地应用于偏微分方程周期解的计算上(例如见[6,7,8,9,10]),[2,7,9,10]给出了线性问题半离散方法的稳定性结果,[2,10]还研究了对非光滑初值的磨光方法。[3]对于线性变系数双曲方程,给出了对于     

Rogue Waves for a (2+1)-Dimensional Coupled Nonlinear Schr?dinger System with Variable Coefficients in a Graded-Index Waveguide

Studied in this paper is a(2+1)-dimensional coupled nonlinear Schr?dinger system with variable coefficients,which describes the propagation of an optical beam inside the two-dimensional graded-index waveguide amplifier with the polarization effects. According to the similarity transformation, we derive the type-Ⅰ and type-Ⅱ rogue-wave solutions. We graphically present two types of the rouge wave and discuss the influence of the diffraction parameter on the rogue waves.When the diffraction parameters are exponentially-growing-periodic, exponential, linear and quadratic parameters, we obtain the periodic rogue wave and composite rogue waves respectively.     

用基质辅助激光解吸电离飞行时间质谱法测定钙调蛋白的纯度与分子量

采用基质辅助激光解吸电离飞行时间质谱法测定了钙调蛋白的纯度与分子量,并对所得的结果进行了讨论,实验结果表明本方法具有灵敏度高,分析速度快,重复性好,信息直观等特点,是其他传统测定蛋白质分子量的方法无法比拟的。     

谱测度与正交随机测度的关系

<正> 在随机测度一文中有这样的结果,任意抽象可测空间(E,)上的一族两两关系正常的S.M.(O)可以扩充成一个极大族是Hilbert空间,而且封闭于随机不定积分运算,即本身是一个完全子空间.在对半鞅的积分一文中考察了可料可测空间(R_+×Ω,)和可选可测空间(R_+×Ω,),并指出所有平方可积鞅在上所产生的S.M.(O)构成一个两两关系正常的S.M.(O)的极大族在{}左拟连续的情况下,全体平方可积鞅在上所产生的S.M.(O)也构成一个两两关系正常的S.M.     

求解网格方程的SOR迭代法之收敛速度与条件数的关系

在求解线性代数方程组 Au=b (1) 时,系数矩阵A的条件数除了对求解的稳定性有重要影响外,在用迭代法求解时,对收敛速度亦有重要影响．     

Dynamics of the Manakov Solitons in Biased Guest-Host Photorefractive Polymer

In the biased guest-host photorefractive polymer,the Manakov equations can be used to describe the optical soliton propagation and interaction.Hereby for such equations,via the Hirota method and symbolic computation,analytic soliton solutions in the bright-dark and dark-dark forms are obtained.Based on the choice of photorefractive polymer parameter and incident-optical-beam parameter,the bright-dark and dark-dark solitons as well as their interaction can occur in the polymer when the total intensity is much lower than the background illumination,and our analysis indicates that the incident light with different polarization directions influence little on the soliton propagation.γ,representing the soliton intensity far away from the soliton center,determines the appearance of bright or dark soliton under the background illumination.Through the graphic and asymptotic analysis on the two-soliton solutions along with the different γ,we find that there exist the elastic and inelastic interactions between the bright-dark solitons,while the interactions between the dark-dark solitons are always elastic.