Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO₂ and SO₃ on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO₂ the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO₂, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO₃ on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site.     

Existence and multiplicity of solutions for a nonlinear Neumann problem

We consider a Neumann problem of the type -εΔu+F ^′(u(x))=0 in an open bounded subset Ω of R ⁿ , where F is a real function which has exactly k maximum points. Using Morse theory we find that, for ε suitably small, there are at least 2k nontrivial solutions of the problem and we give some qualitative information about them. Received: October 30, 1999 Published online: December 19, 2001     

One-Parameter Fixed-Point Theory and Gradient Flows of Closed 1-Forms

We use the one-parameter fixed-point theory of Geoghegan and Nicas to get information about the closed orbit structure of transverse gradient flows of closed 1-forms on a closed manifold M. We define a noncommutative zeta function in an object related to the first Hochschild homology group of the Novikov ring associated to the 1-form and relate it to the torsion of a natural chain homotopy equivalence between the Novikov complex and a completed simplicial chain complex of the universal cover of M.     

Design and Cold Tests of Asymmetric Quasioptical Resonators

This paper presents the design and test of asymmetric quasioptical resonators for gyrotron applications, where most of the diffraction output coupling comes from the smaller of two mirrors. A computer code based on scalar diffraction theory is used to calculate the resonator losses and the electric field near the mirrors. Resonators with mirror separations approaching confocal have reduced side lobes in the diffraction patterns, which should allow for better power transmission and focusing. Cold tests have been performed at 94 and 141 GHz to measure the quality factor of the asymmetric resonators as a function of mirror separation and mirror misalignment. Typical resonator parameters include 65 cm mirror separation, 1-3% output coupling and 85% of the losses from the small mirror. A half-symmetric resonator with one flat and one curved mirror has also been investigated. The calculated values of Q are in reasonably good agreement with the cold test measurements.     

分析布拉格光栅破坏的两纤芯不同的光纤耦合器

进一步推广了描述纤芯不同光纤耦合器的耦合模理论，用于解释被布拉格光栅破坏的两纤芯不同光纤耦合器的耦合现象，理论分析的结果与已报道的实验结果相符，与单独的布拉格光栅所起的反射作用不同,这里布拉格光栅所起的作用主要是引入了强烈的色散，在光栅的频谱范围内使耦合器不再同步，在被布拉格光栅破坏的光纤耦合器的选择性频谱中，其边缘部分出现非常弱的波动，而在其阻带内出现非常强的凹陷。     

Chaotic oscillations and noise transformations in a simple dissipative system with delayed feedback

We analyze the statistical behavior of signals in nonlinear circuits with delayed feedback in the presence of external Markovian noise. For the special class of circuits with intense phase mixing we develop an approach for the computation of the probability distributions and multitime correlation functions based on the random phase approximation. Both Gaussian and Kubo-Andersen models of external noise statistics are analyzed and the existence of the stationary (asymptotic) random process in the long-time limit is shown. We demonstrate that a nonlinear system with chaotic behavior becomes a noise amplifier with specific statistical transformation properties.     

一个新的四维混沌系统理论分析与电路实现

分析了一个新的复杂的四维混沌系统的基本特性，该系统每个方程中包含一个三次交叉乘积项，共有9个平衡点，它们相对于原点和坐标轴具有完美的对称性，并且相对于线性特性和不变流形具有很好的相似性.描述了两个同时共存的对称双翼吸引子.最后，设计了一个模拟电路来实现这个新的四维混沌系统，表明数值仿真和电路实现具有很好的一致性，同时说明在应用上由于频率不同导致的仿真与物理实现之间的重要区别. 关键词： 四维混沌系统 Lyapunov 指数 共存双翼吸引子 电路实现     

Au/SiO2纳米多层薄膜的制备及其性质表征

利用多靶磁控溅射技术制备了Au/SiO₂纳米颗粒分散氧化物多层复合薄膜.研究了在保持Au单层颗粒膜沉积时间一定时薄膜厚度一定、变化SiO₂的沉积时间及SiO₂的沉积时间一定而改变薄膜厚度时，多层薄膜在薄膜厚度方向的微观结构对吸收光谱的影响.研究结果表明：具有纳米层状结构的Au/SiO₂多层薄膜在560 nm波长附近有明显的表面等离子共振吸收峰，吸收峰的强度随Au颗粒的浓度增加而增强，在Au颗粒浓度相同的情况下，复合薄膜 关键词： 2纳米复合薄膜')" href="#">Au/SiO₂纳米复合薄膜 多靶磁控溅射 吸收光谱 有效介质理论     

VOn±(n=0,1,2)的势能函数与光谱常数研究

用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VO^n±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:⁴Σ(VO^2-), ³Σ(VO^-), ⁴Σ(VO), ³Σ(VO⁺)和²Σ(VO²⁺). 其中VO^2-和VO²⁺的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO^2-和VO²⁺分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响. 关键词： 分子离子 密度泛函理论 势能函数 能级     

钐(Ⅱ)类卡宾CH_3SmCH_2X(X=Cl、Br和Ⅰ)促进乙烯环丙烷化反应途径的理论研究(英文)

用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。对三种不同的钐的SS试剂CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)分别和CH_2CH_2反应的各反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。结果表明：CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)与CH_2CH_2环丙烷化反应按亚甲基转移通道(通道A)和卡宾金属化通道(通道B)都可以进行,与锂类卡宾的反应机理相同,只是按亚甲基转移通道(通道A)进行反应较容易一些,而且此反应在较低的温度下就可以发生。