Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO₂/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO₂ is near linear and the preferred modes for the adsorption of CO₂ onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO₂ with Cu(hkl) surfaces.     

二氯和邻菲罗啉二酮的镍(Ⅱ)、铜(Ⅱ)、锌(Ⅱ)配合物的合成与表征

以ＭＣｌ２和配体Ｌ（Ｌ＝１，１０－菲罗啉－５，６－二酮）为原料，合成了标题配合物ＭＬＣｌ２，Ｍ＝ＮｉⅡ，ＣｕⅡ，ＺｎⅡ，并经元素分析、热谱、ＩＲ和摩尔电导表征．三者均为四配位的电中性配合物，热稳定性高于５００Ｋ，易溶于ＤＭＦ、ＤＭＳＯ和吡啶，可溶于乙腈和水．它们在ＤＭＦ中于３５０ｎｍ和３１５ｎｍ附近显示出强的Ｍ－Ｌ荷移跃迁     

随机参数Duffing系统中的随机混沌及其延迟反馈控制

研究了谐和激励下含有界随机参数Duffing系统(简称随机Duffing系统)中的随机混沌及其延迟反馈控制问题.借助Gegenbauer多项式逼近理论，将随机Duffing系统转化为与其等效的确定性非线性系统.这样，随机Duffing系统在谐和激励下的混沌响应及其控制问题就可借等效的确定性非线性系统来研究.分析阐明了随机混沌的主要特点，并采用Wolf算法计算等效确定性非线性系统的最大Lyapunov指数，以判别随机Duffing系统的动力学行为.数值计算表明，恰当选取不同的反馈强度和延迟时间，可分别达到抑制或诱发系统混沌的目的，说明延迟反馈技术对随机混沌控制也是十分有效的. 关键词： 随机Duffing系统 延迟反馈控制 随机混沌 Gegenbauer多项式     

Magnetic properties of nickel-zinc ferrites synthesized from liquid solutions produced in chemical and electrochemical processing of metals

Nickel-zinc ferrite was prepared by coprecipitation from liquid waste formed in chemical and electrochemical processing of metals.     

Rational Homotopy Theory and Nonnegative Curvature

in this note, we answer positively a question by Belegradek and Kapovitch about the relation between rational homotopy theory and a problem in Riemannian geometry which asks that total spaces of which vector bundles over compact non-negative curved manifolds admit （complete） metrics with non-negative curvature.     

The Lagrangian Globalization Method for Nonsmooth Constrained Equations

The difficulty suffered in optimization-based algorithms for the solution of nonlinear equations lies in that the traditional methods for solving the optimization problem have been mainly concerned with finding a stationary point or a local minimizer of the underlying optimization problem, which is not necessarily a solution of the equations. One method to overcome this difficulty is the Lagrangian globalization (LG for simplicity) method. This paper extends the LG method to nonsmooth equations with bound constraints. The absolute system of equations is introduced. A so-called Projected Generalized-Gradient Direction (PGGD) is constructed and proved to be a descent direction of the reformulated nonsmooth optimization problem. This projected approach keeps the feasibility of the iterates. The convergence of the new algorithm is established by specializing the PGGD. Numerical tests are given. This author's work was done when she was visiting The Hong Kong Polytechnic University. His work is also supported by the Research Grant Council of Hong Kong.     

关于非球面制造技术的看法

列举了现代诸高科技领域对非球面光学系统的需求实例，如短波光学，空间光学，红外光学，微电子技术等。然后比较讨论了刀口阴影法与数字干涉检验的优缺点。在非球面修磨方法方面，首先肯定了计算机辅助加工是发展的方向，指出其主要优点在于“失误”造成的反复率大大降低。最后对非球面技术提出了总的看法，并对检测方法和修磨方法提出了几个研究课题。     

1．5GHz锯材超导腔的研制

介绍铌材超导腔的研制进展，重点讨论了国产铌腔的材料改性，以及相应的超导腔性能的改进．叙述了１．５ＧＨｚ铌腔的腔形设计，分析了铌材的射频性能和机械性能，制定了铌腔制作与后处理的特定工艺．最后给出了１．５ＧＨｚ铌材超导腔的低温实验结果．