Ni(111)表面一氧化碳和氢共吸附的密度泛函理论研究

本文用密度泛函理论(DFT)的总能计算研究了一氧化碳和氢原子在Ni(111)表面上p(2×2)共吸附系统的原子结构和电子态，结果表明CO和H原子分别被吸附于两个对角p(1×1)元胞的hcp和fcc位置.以氢分子和CO分子作为能量参考点，总吸附能为2.81 eV，相应的共吸附表面功函数φ为6.28 eV.计算得到的C—O，C—Ni和H—Ni的键长分别是1.19?, 1.96?和 1.71?，并且CO分子以C原子处于hcp的谷位与金属衬底原子结合.衬底Ni(111)的最外两层的晶面间距在吸附后的相对变化分别是 关键词： Fisher-Tropsch反应 催化作用 Ni(111) p(2×2)/(CO+H) 共吸附     

应力对M-Z型InP/InGaAsP-EAM偏振

采用Agilent 81910A光子全参量测试仪,首次实验研究了InP/In1－xGaxAs1－yPy-MQW（Multiple-Quantum-Well,MQW）材料与衬底间因应力而产生的M-Z型光调制器的PDL影响以及由此引起的由差分群时延(Differential Group Delay,DGD)表征的偏振模色散(Polarization Mode Dispersion,PMD).研究结果表明,半导体MQW光调制器的PDL与DGD是一致的.因此在半导体光器件的制作过程中,应尽可能地减小衬底与波导芯层之间的因残存应力的存在造成对光器件的高速性能的不利影响.     

VRPTW的扰动恢复及其TABU SEARCH算法

本文对带时间窗的车辆路线安排扰动恢复问题进行了讨论,分析了各种可能的扰动:增加减少客户,时间窗、客户需求及路线可行性的扰动,构造了扰动模型.利用禁忌搜索算法对问题进行求解,同时通过对模型参数重新设置,得到了多个满足要求的不同的解,这样使解更具有实际可行性和有效性.     

CONCEPTUAL DESIGN STUDIES OF AN 84 GHz, 500 kW, CW GYROTRON

The feasibility of an 84 GHz, 500 kW, CW gyrotron for ECRH on an experimental tokamak will be presented in this paper. Mode competition and mode selection procedures are carefully investigated by considering various candidate modes and the TE_10,4 mode is chosen as the operating mode. A conventional cylindrical cavity resonator with weak input and output tapers and parabolic roundings is considered for interaction studies. Self-consistent, both single mode and time-dependent, calculations are carried out and power and efficiencies are computed for a typical set of beam parameters. The results show that an output power of well over 500 kW, CW and efficiency around 40% can be reached without a depressed collector.     

水斗非定常自由水膜流三维贴体数值模拟

本研究采用水斗三维非正交贴体坐标系进行了非定常自由水膜流动的数值解析。对不规则水斗内表面采用三维非正交贴体坐标系下离散点进行拟合,推导了曲面离散点的法向矢量和曲面微元面高斯曲率、平均曲率等几何特征量的计算公式,进而导出流体粒子在运动方向上曲率计算式。在水斗三维贴体坐标系中,还推导了流体粒子在水斗曲面上的运动控制方程。最后对某水轮机水斗内表面非定常自由水膜流进行了数值模拟,得到其非定常水膜流态分布。     

Angle theorems for the Lagrangian mean curvature flow

We prove that symplectic maps between Riemann surfaces L, M of constant, nonpositive and equal curvature converge to minimal symplectic maps, if the Lagrangian angle for the corresponding Lagrangian submanifold in the cross product space satisfies . If one considers a 4-dimensional K?hler-Einstein manifold of nonpositive scalar curvature that admits two complex structures J, K which commute and assumes that is a compact oriented Lagrangian submanifold w.r.t. J such that the K?hler form w.r.t.K restricted to L is positive and , then L converges under the mean curvature flow to a minimal Lagrangian submanifold which is calibrated w.r.t. . Received: 11 April 2001 / Published online: 29 April 2002     

Simulation of a High Harmonic Gyrotron with Axis-Encircling Electron Beam and Permanent Magnet

A computer code for simulation of beam-field interaction in a resonant cavity of a gyrotron has been developed. It is based on a self-consistent, time-independent, single-mode physical model. The code has been applied to the analysis of the electrodynamical system of a novel high-harmonic gyrotron with axis-encircling beam and a permanent magnet. In this paper both the physical model and numerical techniques used are outlined. Some results of the numerical experiments are presented and discussed.     

The effects of doubly excited states on ionization balance

The effects of highly doubly excited states on ionization balance are investigated. In the calculation, A Collisional-Radiative model in Detailed-Configuration-Accounting (DCA) is applied to population calculations for NLTE plasmas. Configuration-averaged rate coefficients that needed in the rate equations are obtained based on the first order perturbation theory. The Hatree-Fock-Slater self-consistent-field method is used to calculate the electron wave functions. The mean ionization stage of high-Z plasma Lu is presented. The comparison shows that the mean ionization stage increases more than 3 stages when doubly excited states 5l6l' and 5l5l' are not included in the population calculations.     

B_2分子X~3Σ_g~-和A~3Σ_u~-态的势能函数

使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.