Alternative synthetic route for the heterometallic CO-releasing [Sb@Rh12(CO)27]3− icosahedral carbonyl cluster and synthesis of its new unsaturated [Sb@Rh12(CO)24]4− and dimeric [{Sb@Rh12Sb(CO)25}2Rh(CO)2PPh3]7− derivatives

The evolution of the optical absorption spectrum of bimetallic Ag-Au monolayer-protected clusters (MPC) obtained by progressively doping Ag into the experimentally known structure of Au133(SR)52 was predicted via rigorous time-dependent density-functional theory (TDDFT) calculations. In addition to monometallic Au133(SR)52 and Ag133(SR)52 species, 5 different (Ag-Au)133(SR)52 homotops were considered with varying Ag content and site positioning, and their electronic structure and optical response were analyzed in terms of Projected Density Of States (PDOS), the induced or transition electron density, and Transition Component Maps (TCM) at selected excitation energies. It was found that Ag doping led to the effects rather different from those encountered in bare metal clusters. And it was also observed that Ag doping could produce structured spectral features, especially in the 3–4 eV range but also in the optical region if Ag atoms were located in the sub-staple region, as rationalized by the accompanying electronic analysis. Additionally, Au doping into the staples of Ag-rich MPC also gave rise to a more homogeneous induced electron density. These findings show the great sensitivity of the electronic response of MPC nanoalloy systems to the exact location of the alloying sites.     

NaCl和KCl溶液康普顿散射的影响因素

自康普顿散射提出以来,其理论研究和应用研究一直是国内外的热点。基于NaCl和KCl溶液的康普顿散射,通过一定的近似处理,从理论上分析适合这两种溶液的康普顿散射光子数与溶液浓度之间的关系表达式;然后,通过康普顿散射实验验证康普顿散射的理论和实验研究。为了从更微观的角度来把握NaCl和KCl溶液康普顿散射的机理,笔者立足于密度泛函理论对NaCl与KCl溶液的电子结构作了深入分析,得出结论:除质量密度、散射衰减因子以及溶液的浓度外,电子数密度和电子受到的束缚也对康普顿散射光子数有影响,其中,电子数密度是影响NaCl与KCl溶液康普顿散射光子数的主要因素。     

功率谱估计在扫描隧道显微术中的应用

扫描隧道显微镜(简称STM)所采集到的隧道电流信号,不仅包含着表征样品的表面形貌和分子结构的有效信号,而且还隐含着整个扫描隧道显微系统的动态特性.针对STM采集的信号,运用短时傅立叶变换对其波形数据进行功率谱密度估计,对信号在频率域中的特征向量加以提取.结果表明:基于谱空间的特征向量,准确地分辨出了工频在信号中的干扰,也能有效地解释和分析STM系统的动态特性,进而认为存在一小阻尼系统对信号施以影响;此外,分析的结果可以为STM扫描过程的控制,诊断以及扫描图像的重建和解释提供有力的理论指导.     

导体椭圆柱面的电荷及场强的分布

利用复变函数保角变换,将无限长导体椭圆柱面变换为无限长导体圆柱面,给出了无限长导体椭圆柱面电荷密度和空间电场分布.     

基于多维概率分布的多金属矿床储量估算模型

为解决不同边界品位下多金属矿床的储量快速估算问题,针对多金属矿床有用组分之间具有相关性的特点,基于多维概率分布函数建立了多金属矿床储量估算数学模型.以某金铜矿床为例,分析证明了矿床中金、铜品位的概率密度呈对数正态分布,并对金、铜品位分布的相关性特征进行检验.在此基础上将一维概率密度扩展至多维,建立了金铜矿床品位分布的多维概率密度函数,得出了不同边界品位下矿床保有的资源储量,并进行了可靠性验证.结果表明,模型的计算误差在10%以内,符合储量管理的精度要求.     

装药缺陷对熔铸炸药爆速影响的实验研究

为研究装药缺陷对熔铸炸药爆速的影响,采用缺陷分类的研究方法对含有不同缺陷的RDX/TNT熔铸混合炸药进行了爆速实验研究.实验结果表明存在于不同组分中的缺陷会对爆速产生不同程度的影响,TNT中的缺陷使爆速降低幅度最大,若对炸药爆速有较高要求则应重点去除TNT内缺陷,并且推断缺陷尺寸大小可能是影响爆速的决定性因素.对现有ω-Г爆速计算公式进行改进使其能够体现装药缺陷对爆速的影响.     

CdS,ZnO1-xSx电子结构和光学特性的第一性原理研究

 采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)的PBE平面波超软赝势方法,研究了闪锌矿型CdS和ZnO_1-xS_x(x=0,0.25,0.5,0.75,1)的电子结构和光学特性.计算并分析了闪锌矿型CdS和ZnO_1-xS_x的复介电函数、光电导率、吸收系数和损失函数.研究结果表明,闪锌矿型CdS和ZnO_1-xS_x(x=0,0.25,0.5,0.75,1)均为直接带隙半导体材料.ZnO中一定浓度的硫掺杂,导致带隙宽度变窄,而晶格常数随掺杂基本呈线性变化.就目前制备铜铟镓硒(CIGS)薄膜太阳能电池普遍使用CdS缓冲层而言,ZnO_1-xS_x具有与CdS类似的电子结构,但光学特性上高频特性有明显改善.这些特性对于改善电池吸收层表面性能和光吸收特性、制备高效CIGS薄膜太阳能电池非常有利.     

Statistical models for intensity and phase fluctuation of laser light in a turbulent medium

The probability density function of irradiance fluctuations in a turbulent atmosphere remains an open topic of research.It is generally considered that the speckle field has an elliptical-Gaussian speckle distribution,but because of its complexity there is still no exact analytical solution.By introducing the concept of random fluctuation intensity and using an equiprobability density ellipse,exact models of the random fluctuation intensity and its phase are proposed.Through theoretical analysis and numerical simulation,it is concluded that the random fluctuation intensity and its corresponding phase are independent only under the circular-Gaussian approximation.     

The effects of the guide field on the structures of electron density depletions in collisionless magnetic reconnection

Two-dimensional particle-in-cell simulations are performed to investigate the formation of electron density depletions in collisionless magnetic reconnection.In anti-parallel reconnection,the quadrupole structures of the out-of-plane magnetic field are formed,and four symmetric electron density depletion layers can be found along the separatrices due to the effects of magetic mirror.With the increase of the initial guide field,the symmetry of both the out-of-plane magnetic field and electron density depletion layers is distorted.When the initial guide field is sufficiently large,the electron density depletion layers along the lower left and upper right separatrices disappear.The parallel electric field in guide field reconnection is found to play an important role in forming such structures of the electron density depletion layers.The structures of the out-of-plane magnetic field By and electron depletion layers in anti-parallel and guide field reconnection are found to be related to electron flow or in-plane currents in the separatrix regions.In anti-parallel reconnection,electrons flow towards the X line along the separatrices,and are directed away from the X line along the magnetic field lines just inside the separatrices.In guide field reconnection,electrons can only flow towards the X line along the upper left and lower right separatrices due to the existence of the parallel electric field in these regions.     

网格笔划密度特征的OPCCR错误自动检测

现有的光学印刷体汉字识别（OPCCR）系统中,汉字识别率虽然已经高达98%以上,但仍然会发生错误识别的情况.通常,这些错误的识别还不能被自动检测,采用人工检测,费时费力,大大降低了实际应用系统的自动化和智能化程度.为此,本论文提出了基于网格笔划密度特征的OPCCR错误的自动检测算法.本算法首先建立标准汉字的网格笔划密度特征的特征库.然后,在OPCCR错误的自动检测时,对光学印刷体汉字图像进行预处理、行分割、列分割得到单个汉字图像,提取单个汉字图像的网格笔划密度特征.再把特征和相应的识别出的汉字的特征库中的特征进行相关匹配.于是,根据特征匹配自动检测OPCCR的错误.