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     

卫星振动对星间光码分多址系统性能的影响

卫星振动是影响星间光CDMA通信系统性能的一个重要因素.考虑多用户干扰、背景光噪音、热噪音、接收机噪音和卫星振动,给出了基于PPM信号格式的星间二维光CDMA通信系统的系统模型.采用数值分析的方法,详细分析了卫星振动对该系统误码率性能的影响.结果表明,码速率、通信波长和卫星振动都会影响星间二维光CDMA通信系统的误码率性能.当卫星振动标准偏差σ≤4×10－7时,卫星振动对系统误码率性能的影响较小；当卫星振动标准偏差σ≥1.2×10－6,卫星振动对系统误码率性能的影响很大,得到的误码率难以满足系统的通信要求,需要采用卫星振动抑制或补偿等技术提高星间二维光CDMA通信系统的误码率性能.     

A warehouse-based design model for reverse logistics

In this paper, an MILP formulation is proposed for the design of a reverse logistics network based on a warehouse location–allocation model, which optimizes, simultaneously, the forward and reverse networks. A single product model with unlimited capacity is first defined. Subsequently, the model is extended to a multi-product capacitated recovery network model, where capacity limitations and a multi-product system can be considered. The proposed model is compared to published work in the field, where different model assumptions have been proposed. Two cases are described so as to gain a better insight into the model and allow a comparative analysis.     

Electroactive conducting polymers for corrosion control

There is an intensive effort underway to develop new corrosion control coatings for structural metals. In part, this effort has been motivated by the desire to replace chromium(VI)-containing coatings currently used for corrosion control of iron and aluminum alloys. Cr(VI) has been shown to be hazardous to the environmental and to human health, and its use in many countries will be sharply curtailed in the coming years. Electroactive conducting polymers (ECPs) represent a class of interesting materials currently being explored for use in corrosion control coating systems, possibly as a replacement for Cr(VI)-based coatings. The electroactivity and the electronic conductivity (or semiconductivity) of ECPs set them apart from traditional organic coatings. As with chromate, interesting and potentially beneficial interactions of ECPs with active metal alloys such as steel and aluminum are anticipated, with concomitant alteration of their corrosion behavior. A review of this active research area will be presented in two parts. Here in Part 1, a general introduction to the topic of corrosion control by ECPs will be presented, including an overview of corrosion and its control by traditional methods, an introduction to ECPs and their properties, and a discussion of the processing issues surrounding the use of ECPs as coatings. Part 1 also includes a review of the literature on the use of ECPs as coatings (or components of coatings) on non-ferrous active metals, principally aluminum and aluminum alloys, although some work on zinc, copper, silver, titanium and silicon will also be described. In Part 2 of this review (to be published in the next issue of this journal), the rather extensive literature on the use of ECPs for the corrosion control of ferrous alloys (steels) will be reviewed. Electronic Publication     

Quadratic data envelopment analysis

Data Envelopment Analysis (DEA) offers a piece-wise linear approximation of the production frontier. The approximation tends to be poor if the true frontier is not concave, eg in case of economies of scale or of specialisation. To improve the flexibility of the DEA frontier and to gain in empirical fit, we propose to extend DEA towards a more general piece-wise quadratic approximation, called Quadratic Data Envelopment Analysis (QDEA). We show that QDEA gives statistically consistent estimates for all production frontiers with bounded Hessian eigenvalues. Our Monte-Carlo simulations suggest that QDEA can substantially improve efficiency estimation in finite samples relative to standard DEA models.     

Effective dimensionality approach to the RKKY interaction in multilayer systems

We consider RKKY interaction in a quasi 2D system with nonparabolic dispersion. In our paper we calculate the RKKY range function assuming the in-layer confinement via effective dimensionality approach. We show, that indirect magnetic exchange in our system can be modelled by the effective spectral dimension which equals one.     

Focusing and diffraction by an optical lens and a small circular aperture

Based on the vectorial Rayleigh–Sommerfeld diffraction integrals, analytical expressions for the transversal and axial field distribution of plane waves propagating through a thin lens followed by a small circular aperture are derived and used to study the focusing and diffraction properties of plane waves. Some special cases of our general result are discussed, and illustrative numerical calculation results are given. It is found that the vectorial nonparaxial approach should be applied if the aperture dimension is comparable with the wavelength or the focusing is strong.     

A Language for Teaching Discrete-event Simulation

Courses which teach discrete-event simulation are based on many different simulation languages. The requirements for a language to support teaching simulation are discussed. In particular, it is recommended that such languages separate into distinct modules those aspects of simulation which are taught as separate topics. Implementation of the separation is discussed. The SEESIM language, developed as a teaching aid, is described, and examples of its use are given. Straightforward use of SEESIM can be learned quickly, yet the language provides facilities for a staged introduction to advanced concepts of simulation.     

含铱配合物的聚对苯类电磷光聚合物

通过Suzuki聚合法合成了以聚对苯为主链的含铱配合物的电磷光共轭聚合物。部分苯环单元被β-二酮结尾的烷氧基链取代,进而与2-苯基吡啶配位形成悬垂的铱配合物侧链。宽带隙的聚对苯主链使主体与客体的能级匹配,从而有利于能量的转移。铱配合物通过长β-二酮结尾的烷氧基链悬挂在聚对苯的侧链上提高了聚合物的溶解性,有利于器件的制作。另外,由于连在氧原子上的β-二酮具有较大的旋转自由度,增大了β-二酮的反应活性有利于配位反应的进行。聚合物的EL光谱只显示客体铱配合物的发射,主体的发射已被完全猝灭。这表明聚合物主体和铱配合物客体之间发生了有效的能量转移。PPPIrPPy2聚合物发光器件的EL光谱发光波长为525nm,最大外量子效率为2.6%。