原子团簇P10模型的理论计算

用分子图形学方法设计出26种P10模型,并对其进行了分子力学、PM3半经验量子化学和Hartree-Fock从头算优化。在P10原子团簇模型设计中,磷原子采用一、二、三或四配位。大部分P10的模型是在P9+和P8的模型上分别增加1、2个原子生成的。这些模型包括15种在势能面上局域极小点和11种鞍点（或过渡态）。从模型优化后的能量比较可知,2个四面体P4与1个P2通过4个单键连接的桥式结构最稳定。从最稳定楔状P8可以派生多种构型,其中有一种的能量也相当低。由正四面体P4和楔状P8派生出的结构具有能量优势,它们是构造大分子磷原子团簇的重要的结构基元。在模型几何优化中,得到了带有2个一配位原子的特殊结构,它含有2个三键（1.95A）。     

MoS2/SnS异质结太阳能电池的模拟研究

硫化亚锡(SnS)是一种Ⅳ-Ⅵ族层状化合物半导体材料,其禁带宽度与太阳能电池最佳带隙1.5 eV非常接近,并且在可见光范围内光的吸收系数很大(α>10⁴ cm^-1),因此SnS是一种很有应用前景的材料。本文利用太阳能电池模拟软件wxAMPS模拟了MoS₂/SnS异质结太阳能电池,主要研究SnS吸收层的厚度、掺杂浓度和缺陷态等因素对太阳能电池性能的影响。研究发现:SnS吸收层最佳厚度为2 μm,最佳掺杂浓度为1.0×10¹⁵ cm^-3;同时高斯缺陷态浓度超过1.0×10¹⁵ cm^-3时,电池各项性能参数随着浓度的增加而减小,而带尾缺陷态超过1.0×10¹⁹ cm^-3·eV^-1时,电池性能才开始下降;其中界面缺陷态对太阳能电池影响比较严重,界面缺陷态浓度超过1.0×10¹² cm^-2时,开路电压、短路电流、填充因子和转换效率迅速下降。另外,通过模拟获得的转换效率高达24.87%,开路电压为0.88 V,短路电流为33.4 mA/cm²。由此可知,MoS₂/SnS异质结太阳能电池是一种很有发展潜力的光伏器件结构。     

同位素稀释-高分辨气相色谱/高分辨质谱测定大气中有机氯农药

建立了测定大气中25种有机氯农药(OCPs)的同位素稀释-高分辨气相色谱/高分辨质谱法(ID-HRGC/HRMS).样品用正己烷/二氯甲烷(1:1,v/v)进行加速溶剂萃取(ASE).通过柱洗脱实验、单柱和组合柱净化实验,最终确定样品的净化方案为弗罗里硅土固相萃取柱和石墨化炭黑固相萃取柱组合净化.样品萃取液净化后进行H...     

基于Polar码的水声通信信源信道联合译码方法

水声信道时延扩展较长,频域选择性衰落严重,导致水声通信提升可靠性困难.同时,水声通信实际发送的信源中通常存在残留冗余,传统方法难以利用这部分冗余,从而导致一定的带宽浪费.针对该问题,提出了一种基于Polar码的水声通信信源信道联合译码方法.该方法根据Polar码的译码结构,以信源状态转移关系为基础构建信源信道联合译码网...     

达朗贝尔的科学贡献

介绍了达朗贝尔对力学的贡献和在法国启蒙运动中的工作.     

基于灰度曲线交点的结构光编码条纹边缘检测

在分析结构光编码白条纹扩散的原因和实际边缘形态的基础上,提出一种同时检测多边缘并消除扩散影响的亚像素精度方法--交点法.首先向被测表面投射互为反色的两组格雷编码图案,提取两组强度图像中灰度梯度较大的点作为边缘依据点,并对其进行曲线拟合,然后将对应拟合曲线的交点作为边缘.分析了交点法对结构光系统中常见的被测表面倾斜和离焦两个主要误差因素的适应能力.介绍了检测原理及误差因素分析,并进行了边缘检测实验.实验结果表明,对于宽度大于4 pixel的编码条纹,边缘检测相对误差小于1%,可消除被测表面倾斜和离焦的影响.     

Ccontrolling the Transition Between "Higher" and "Lower" State of OB in Coherent Atomic Medium

We present a new experimental demonstration that the threshold points and shape of OB hysteresis curve in a four-level Rb atomic system inside an optical cavity were controllably changed by optical signals.Tuning the triggering optical signal to two different transitions of the atomic system we found that the OB threshold points shift toward different direction and at the same time the shape of the OB curve is also changed.For a given intensity of probe laser the OB system can be reliably inversed from its lower stable state to upper state under the triggering of a suitably tuned optical pulse signal (we named it up-controlling signal).More interesting, the inversed OB state does not drop to its initial lower stable state after the triggering pulse signal has passed, but moves to the upper branch of the initial OB curve and stably stays there until another optical signal tuned on other atomic transition (named down-controlling signal) coming.The result shows that there is the ability of information storage in the OB system.The experiments are reasonably explained with the change of cavity resonant condition resulting from the enhanced third-order nonlinearity in multilevel atomic system owing to atomic coherence.     

Ferrocenyl Janus mixed-dendron stars and their stabilization of Au and Ag nanoparticles

Janus molecular architectures have recently attracted attention due to their structures and properties that differ from those of traditional symmetric structures. Herein, two new small redox-reversible mixed-dendron star-shape molecules containing three ferrocenyl groups have been synthesized by linking two distinct dendrons using an esterification reaction. These organometallic nano structures were characterized by ¹H and ¹³C NMR, MS, IR and UV–vis. spectroscopies and cyclic voltammetry confirming the number of ferrocenyl groups and AFM and DLS showing micellar assemblies. Au and Ag nanoparticles were stabilized in the presence of a mixed-dendron structure having amidoferrocene termini upon reaction of the nanoparticle metal precursor with NaBH₄. Compared reactions of the two star-molecules with HAuCl₄ showed a slow redox reaction leading to Au nanoparticles only with the star-molecule terminated with triazolyferrocene termini, which is taken into account by the difference of their redox potentials.     

Tetrablock Metallopolymer Electrochromes

Multi‐block polymers are highly desirable for their addressable functions that are both unique and complementary among the blocks. With metal‐containing polymers, the goal is even more challenging insofar as the metal properties may considerably extend the materials functions to sensing, catalysis, interaction with metal nanoparticles, and electro‐ or photochrome switching. Ring‐opening metathesis polymerization (ROMP) has become available for the formation of living polymers using highly efficient initiators such as the 3rd generation Grubbs catalyst [RuCl₂(NHC)(=CHPh)(3‐Br‐C₅H₄N)₂], 1 . Among the 24 possibilities to introduce 4 blocks of metallopolymers into a tetrablock metallocopolymer by ROMP using the catalyst 1 , two viable pathways are disclosed. The synthesis, characterization, electrochemistry, electron‐transfer chemistry, and remarkable electrochromic properties of these new nanomaterials are presented.