Estimation of multivariate binary density using orthogonal functions

In this paper, the authors studied certain properties of the estimate of Liang and Krishnaiah (1985, J. Multivariate Anal. 16, 162–172) for multivariate binary density. An alternative shrinkage estimate is also obtained. The above results are generalized to general orthonormal systems.     

四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

识别过渡金属离子的1,8-萘二甲酰亚胺多胺衍生物荧光传感器的研究

设计合成了用以检测过渡金属离子的荧光化学敏感器体系,它们是由1,8-萘二酰亚胺为荧光团,多胺衍生物为金属离子受体组成．在室温下对其光物理性质的研究中发现,在没有加入过渡金属离子时,由于体系内存在有效的光诱导电子转移过程使得荧光团的荧光被淬灭．加入过渡金属离子后,金属离子受体中的氮原子和过渡金属离子之间的配位作用阻断了光诱导电子转移过程,体系的荧光增强．不同的金属离子受体表现出了和过渡金属离子不同的配位识别能力,并且通过荧光的变化传递出受体-金属离子作用的信息．     

Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

超强脉冲激光在低密度等离子体中的相对论自导引效应

分析了相对论条件下激光超短脉冲在等离子体中的传输特性 ,在傍轴近似和慢变振幅近似条件下 ,推导了折射率、电子密度、静电场以及电子空腔尺度的表达式。当激光功率超过产生自导引阈值功率时 ,激光束斑沿着传输光轴方向振荡。在有质动力产生的压力非常强时 ,聚焦光束中央部分的电子被全部排开形成电子空腔。给出了电子空腔的尺寸以及在出现电子空腔时的处理方法。在超过形成电子空腔的阈值功率 (Pc≈ 2 .5TW )时 ,空腔的尺度几乎与激光功率无关 ,这意味着电子空腔阻止了激光脉冲的进一步聚焦。     

Surface structures formed by individual adsorption and coadsorption of Mn and Bi on Cu(0 0 1), studied by LEED

We have studied the individual adsorption of Mn and Bi, and their coadsorption on Cu(0 0 1) by low-energy electron diffraction (LEED). For Mn, we have determined the c(2 × 2) structure formed at 300 K, whose structure had been determined by several methods. We reconfirmed by a tensor LEED analysis that it is a substitutional structure and that a previously reported large corrugation (0.30 Å) between substitutional Mn and remaining surface Cu atoms coincides perfectly with the present value. In the individual adsorption of Bi, we have found a c(4 × 2) structure, which is formed by cooling below ∼250 K a surface prepared by Bi deposition of ∼0.25 ML coverage at 300 K where streaky half-order LEED spots appear. The c(4 × 2) structure has been determined by the tensor LEED analysis at 130 K and it is a substitutional structure. In the coadsorption, we found a c(6 × 4) structure, which has been determined by the tensor LEED analysis. It is very similar to the previously determined structure of the c(6 × 4) formed by coadsorption of Mg and Bi, and embedded MnBi₄ clusters are arranged in the top Cu layer instead of MgBi₄. Large lateral displacements of Bi atoms in the c(6 × 4)-(Mn + Bi) suggest that the Mn atoms undergo the size-enhancement caused by their large magnetic moment.     

Roles of SiH4 and SiF4 in growth and structural changes of poly-Si films

The structural properties of polycrystalline silicon films, prepared by plasma enhanced chemical vapor deposition system, with different flow rates of SiH₄/SiF₄ mixtures at 300 °C were investigated. This study indicates that the low hydrogen coverage on the growing surface, under optimum fluorine radicals, will be leaded to an improvement of crystallized area as compared with case of high hydrogen coverage surface. Moreover, the studies of the role of SiH₄ and SiF₄ radicals show that the SiH₄ radicals are important in the nucleation and growth of grains. However, SiF₄ radicals are effective in the structural change of grain boundaries regions and by this way, in the present system, establish the growth of grains under the dominant 〈1 1 0〉 direction. The stress investigation indicates that addition of high flow rate of SiF₄ in amorphous film, results in the nearly stress free films. Finally, we found that the changes in g-value reflect the changes in the intrinsic compressive and tensile stress in the both polycrystalline and amorphous silicon films.     

氪灯和氙灯光谱强度分布和光谱效率测量

氪灯、氙灯光谱强度分布和光谱效率测量是反映氪灯、氙灯性能的关键指标。介绍了一套新型的氪灯、氙灯光谱强度分布和光谱效率检测系统。该系统是一套测量连续发光灯和脉冲闪光灯发光性能及效果的综合检测设备。该检测单元采用计算机进行操控,人机界面良好,便于检验人员进行氪灯和氙灯光谱强度分布和光谱效率的批量检测。检验人员利用该系统可进行装机模拟试验和可靠性试验,可对氪灯和氙灯的性能进行必要的分析研究,不断地积累了氪灯和氙灯的检验数据和经验。     

Investigations of Solid State Dynamics at the NRSSR Beamline at PETRA II. An Overview

The present status of the new nuclear resonance beamline PETRA 1 at HASYLAB, DESY, Hamburg is described. Besides an overview of the experimental setup some examples of recent experiments are given. Those cover the main applications, i.e., inelastic scattering from iron alloys and quasielastic scattering from glass-forming liquids. This revised version was published online in August 2006 with corrections to the Cover Date.     

Charge transport in a polypeptide chain

Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance, and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations and successfully explains such action at a distance. Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002