氧化还原功能纤维的研究Ⅵ．含胺基及乙二胺基功能纤维与Au~（3＋）的氧化还原反应机理

本文通过红外光谱分析、元素分析及光电子能谱分析等实验手段证实胺基及乙二胺基纤维中氧原子与Ａｕ３＋未发生氧化还原反应，而邻近的碳原子被氧化成羟基碳或羰基碳，并伴有氮原子的脱落，而部分吸附态Ａｕ３＋最终被还原成Ａｕ０。     

Search for global minimum geometries for medium sized germanium clusters: Ge12-Ge20

We have performed an unbiased search for the global minimum geometries of small-to-medium sized germanium clusters Gen(12< or =n< or =18) as well as a biased search (using seeding method) for Gen(17< or =n< or =20). We employed the basin-hopping algorithm coupled with the plane-wave pseudopotential density functional calculations. For each size, we started the unbiased search with using several structurally very different initial clusters, or we started the biased search with three different seeds. Irrespective of the initial structures of clusters we found that the obtained lowest-energy clusters of the size n=12-16 and 18 are the same. Among them, the predicted global minima of Gen(12< or =n< or =16) are identical to those reported previously [Shvartsburg et al., Phys. Rev. Lett. 83, 167 (1999)]. For n=17-20, we have identified two or three nearly isoenergetic low-lying isomers (for each size) that compete for the global minimum. Nearly all the low-lying clusters in the size range of 12< or =n< or =20 contain the tri-caped trigonal prism motif and are all prolate in geometry, in agreement with the experiment.     

Synthesis of crescent aromatic oligoamides

[structures: see text] This article describes the synthetic procedures for the preparation of crescent (and helical) aromatic oligoamides developed in recent years in our laboratory. The large-scale preparation of a variety of monomers derived from various tetrasubstituted benzenes is presented. Three different strategies for constructing various oligomers consisting of meta- and meta/para-linked benzene residues are discussed. Factors affecting coupling efficiency and yields are analyzed. The developed synthetic methods have provided the basis for the preparation of longer oligomers and for the development of solid-phase synthesis.     

Ionic liquid high temperature gas sensors

An ionic liquid piezoelectric gas sensor was demonstrated for detection of polar and nonpolar organic vapors at high temperature with fast linear and reversible response.     

Uniform estimate for maximum of randomly weighted sums with applications to insurance risk theory

This paper obtains the uniform estimate for maximum of sums of independent and heavy-tailed random variables with nonnegative random weights,which can be arbi- trarily dependent of each other.Then the applications to ruin probabilities in a discrete time risk model with dependent stochastic returns are considered.     

1,4-二(萘[2,1-d]并(噁)唑-2’)苯为敏感试剂的荧光光纤传感器测定甲硝唑的研究

将1,4-二(萘[2,1-d]并(口恶)唑-2’)苯(BNOB)包埋在增塑的聚氯乙烯膜中,基于甲硝唑对BNOB的可逆猝灭,研制了一种甲硝唑荧光光纤传感器,传感器可逆性好,响应时间小于40s,响应线性范围为8.0×1O~(-6)～1.0×10~(-(?))mol·L~(-1),检出限为4.O×10~(-6)mol·L~(-1),常见的无机离子、药物不干扰甲硝唑的测定,传感器用于药品制剂中甲硝唑的测定,结果与药典法一致.     

Improvement of amorphous silicon n-i-p solar cells by incorporating double-layer hydrogenated nanocrystalline silicon structure

We develop a double-layer p-type hydrogenated nanocrystalline silicon (p-nc-Si:H) structure consisting of a low hydrogen diluted i/p buffer layer and a high hydrogen diluted p-layer to improve the hydrogenated amorphous silicon (a-Si:H) n-i-p solar cells. The electrical, optical and structural properties of p-nc-Si:H films with different hydrogen dilution ratio (R_H) are investigated. High conductivity, low activation energy and wide band gap are achieved for the thin films. Raman spectroscopy and high-resolution transmission electron microscopy (HRTEM) analyses indicate that the thin films contain nanocrystallites with grain size around 3-5 nm embedded in the amorphous silicon matrix. By inserting a p-nc-Si:H buffer layer at the i/p interface, the overall performance of the solar cell is improved significantly compared to the bufferless cell. The improvement is correlated with the reduction of the density of defect states at the i/p interface.     

电极形状对GaN基发光二极管芯片性能的影响

采用Crosslight APSYS这一行业专业软件对p-GaN,InGaN/InGaN多量子阱,n-GaN和蓝宝石的芯片结构研究了不同电极形状与器件的光电性能之间的关系.优化设计了普通指形电极、对称型指形电极、h形指形电极、旋转形电极、中心环绕形电极、树形电极等6种电极结构.通过电极优化设计,电流分布更加均匀,减小了电流的聚集效应.优化后的电极结构结果表明:芯片的电特性得到了提高,芯片的光特性得到了明显改善,芯片的出光效率大幅度提高,芯片的转化效率得到了提升.     

ZnSe相变、电子结构的第一性原理计算

基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对闪锌矿结构(ZB)和岩盐结构(RS)的ZnSe在0—20GPa高压下的几何结构、态密度、能带结构进行了计算研究,分析了闪锌矿结构ZnSe和岩盐结构ZnSe的几何结构.在此基础上,研究了ZnSe的结构相变、弹性常数、成键情况以及相变压强下电子结构的变化机理.结果发现:通过焓相等原理得到的ZB相到RS相的相变压强为15.3GPa,而由弹性常数判据得到的相变压强为11.52GPa,但在9.5GPa左右并没有发现简单立方相的出现;在结构相变过程中,sp3轨道杂化现象并未消除,Zn原子的4s电子在RS相ZnSe的导电性中起主要贡献.     

脉冲激光偏振方向对氧分子高次谐波的影响——基于含时密度泛函理论的模拟

采用含时密度泛函方法,结合赝势模型和电子交换相关作用的广义梯度近似,模拟了氧分子在超强飞秒激光脉冲作用下的高次谐波产生现象,并研究了激光脉冲偏振方向对氧分子高次谐波的影响.结果表明氧分子的高次谐波谱具有典型原子谐波谱的特征;当θ=45°(激光偏振方向与分子轴向夹角)时,谐波谱强度最大.这与文献报道的实验结果基本一致.