O在Au(111)表面吸附的密度泛函理论研究

应用密度泛函理论，本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度，给出了覆盖度从0.11ML到1.0ML的范围内，O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位，O在fcc洞位的吸附能对覆盖度比较敏感，其值随着覆盖度的增加而减小；O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系，原因是Au表面电子向O偏移，形成表面偶极子；O—Au的相互作用形成成键态和反键态，且反键态都被占据，造成O—Au键很弱，O吸附能较小. 关键词： 表面吸附 Au(111)表面 密度泛函理论 电子特性     

级联三能级介质中非线性光学信号的增强

揭示非最大相干可能比最大相干产生更有效的非线性频率转换. 为此以三能级级联系统(没有最大相干)为例计算其非线性光学信号的强度, 并与三能级Λ型系统(具有最大相干)进行比较. 利用非微扰方法计算表明, 在双光子共振和相同参数的条件下, 级联系统产生的非线性光学信号的最大强度约是Λ系统的两倍. 利用缀饰态表象分析表明, 两个系统中耦合跃迁的自发辐射及其介入的不可逆三光子过程具有相反的作用. 它们在级联系统中加强非线性转换, 而在Λ系统中削弱非线性转换. 关键词： 电磁感应透明 非线性光学过程 双光子共振     

二项式光场与级联三能级原子的量子纠缠

利用量子熵理论，研究了二项式光场与级联三能级原子的量子纠缠，讨论了光场与原子的初始参量对其量子纠缠性质的影响.结果表明，利用二项式光场的特性，可以揭示从相干态到数态之间的所有态光场与三能级原子相互作用时的量子纠缠性质.选择适当的系统参数可以制备稳定的光场-原子qutrit纠缠态. 关键词： 二项式光场 级联三能级原子 光场熵 量子纠缠     

纳米MOSFET迁移率解析模型

从玻尔兹曼方程出发，重新计算了纳米MOSFET沟道内的载流子所服从的分布函数，特别是考虑了纳米MOSFET横向电场和纵向电场之间的相互作用，并且以得到的非平衡状态下的分布函数为基础，考虑载流子寿命和速度的统计分布，给出了纳米MOSFET载流子迁移率的解析表达式.通过与数值模拟结果进行比较和分析，该迁移率解析模型形式简洁、物理概念清晰，且具有相当精度. 关键词： 玻尔兹曼方程 纳米MOSFET 迁移率 沟道有效电场     

基因芯片荧光图象采集与分析

描述了基因芯片荧光图象的光学共聚焦成象,大范围高速扫描与控制,数据采集的原理和方法.并讨论了基因芯片荧光图象的分析算法,即模板定位与阈值分割相结合的半自动算法,并将其计算结果与完全采用人工分割算法的结果进行了比较.     

Algorithms for flattened Gaussian beams passing through apertured and unapertured paraxial ABCD optical systems

The propagation property of flattened Gaussian beams (FGBs) is studied based on the Collins formula, and analytical propagation equations for FGBs with and without an aperture are derived. It is shown that the closed-form expressions for the FGB of order N passing through paraxial ABCD optical systems without an aperture can be written as the combinations of Confluent Hyper-geometric Functions, and that the analytical equations for the FGB of order N passing through apertured paraxial ABCD optical systems may involve Error Functions. The proposed algorithms for the considered beams can save computing time, provide intuitive physical insights, and help to design optical systems. Our results are confirmed and illustrated with numerical examples.     

Synthesis and Crystal Structure of a New Mononuclear Nickel(Ⅱ) Mixed Complex Derived from 2-Aminoethyl-bi(3-bi-aminopropyl)amine with 1,10-Phenanthroline

The mixed complex [Ni(L)(L')](ClO4)2 has been synthesized using 2-aminoethyl- bi(3-bi-aminopropyl)amine with phen (1,10-phenanthroline) in the presence of Ni(II) ion, and its structure was determined by X-ray diffraction. The crystal crystallizes in monoclinic, space group P21/c with a = 13.713(2), b = 13.1466(19), c = 14.780(2) (A), β = 97.620(3)°, V = 2640.9(7)(A)3, F(000) = 1272, Z = 4, Dc = 1.540 g/cm3, R = 0.0536 and wR = 0.1207. The Ni2+ ion is six- coordinated to furnish a distorted octahedral geometry.     

Substructuring preconditioners for saddle-point problems arising from Maxwell's equations in three dimensions

This paper is concerned with the saddle-point problems arising from edge element discretizations of Maxwell's equations in a general three dimensional nonconvex polyhedral domain. A new augmented technique is first introduced to transform the problems into equivalent augmented saddle-point systems so that they can be solved by some existing preconditioned iterative methods. Then some substructuring preconditioners are proposed, with very simple coarse solvers, for the augmented saddle-point systems. With the preconditioners, the condition numbers of the preconditioned systems are nearly optimal; namely, they grow only as the logarithm of the ratio between the subdomain diameter and the finite element mesh size.

     

3,7-二硝基亚氨基-2,4-二氮杂双环[3,3,0]辛烷的放热分解反应动力学

在程序升温条件下 ,用DSC研究了标题化合物的放热分解反应动力学 .用线性最小二乘法、迭代法以及二分法与最小二乘法相结合的方法 ,以积分方程、微分方程和放热速率方程拟合DSC数据 .在逻辑选择建立了微分和积分机理函数的最可几一般表达式后 ,用放热速率方程得到相应的表观活化能 (Ea)、指前因子 (A)和反应级数 (n)的值 .结果表明 :该反应的微分形式的经验动力学模式函数、Ea 和A值分别为 (1-α) 0 .44、2 30 .4kJ/mol和 10 18.16s-1.借助加热速率和所得动力学参数值 ,提出了标题化合物放热分解反应的动力学方程 .该化合物的热爆炸临界温度为 30 2 .6℃ .上述动力学参数对分析、评价标题化合物的稳定性和热变化规律十分有用 .     

Crystallographic report: catena‐Aqua(2,2′‐bipyrimidine)lithium(I) perchlorate

A lithium(I) coordination polymer has been formed from LiClO₄ and the 2,2′‐bipyrimidine (bpym) ligand in which each square pyramidal lithium(I) atom is coordinated in the basal plane by four nitrogen donor atoms derived from two bpym ligands and one water molecule at the apical position. These are connected into a layer structure via hydrogen‐bonding interactions involving the perchlorate anions. Copyright © 2004 John Wiley & Sons, Ltd.