O在Au(111)表面吸附的密度泛函理论研究

应用密度泛函理论，本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度，给出了覆盖度从0.11ML到1.0ML的范围内，O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位，O在fcc洞位的吸附能对覆盖度比较敏感，其值随着覆盖度的增加而减小；O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系，原因是Au表面电子向O偏移，形成表面偶极子；O—Au的相互作用形成成键态和反键态，且反键态都被占据，造成O—Au键很弱，O吸附能较小. 关键词： 表面吸附 Au(111)表面 密度泛函理论 电子特性     

提高微晶硅薄膜太阳电池效率的研究

采用甚高频等离子体增强化学气相沉积技术制备了系列微晶硅薄膜太阳电池，指出了气体总流量和背反射电极的类型对电池性能参数的影响.电池的I-V测试结果表明：随反应气体总流量的增加，对应电池的短路电流密度、开路电压和填充因子都有很大程度的提高，结果使得电池的光电转换效率得以提高.另外，ZnO/Ag/Al背反射电极能明显提高电池的短路电流密度，进而也提高了电池的光电转换效率.对气体总流量和背反射电极类型影响电池效率的原因进行了分析. 关键词： 微晶硅薄膜太阳电池 气体流量 ZnO/Ag/Al背反射电极     

A finite model property for RMImin

It is proved that the variety of relevant disjunction lattices has the finite embeddability property. It follows that Avron's relevance logic RMI _min has a strong form of the finite model property, so it has a solvable deducibility problem. This strengthens Avron's result that RMI _min is decidable. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

a-C:F薄膜的热稳定性与光学带隙的关联

以CF4和C6H6的混合气体作为气源,在微波电子回旋共振化学气相沉积(ECRCVD)装置中制备了氟化非晶碳薄膜(aC:F),并在N2气氛中作了退火处理以考察其热稳定性.通过傅里叶变换红外吸收谱和紫外可见光谱获得了薄膜中CC双键的相对含量和光学带隙,发现膜中CC键含量与光学带隙之间存在着密切的关联,在高微波功率下沉积的氟化非晶碳膜具有低的光学带隙和较好的热稳定性. 关键词： 氟化非晶碳膜 光学带隙 退火温度 热稳定性     

Vanadium valency charge state in solid solutions ScNb2−2xTa2xVO9

Phase equilibria in the Sc₂O₃-V₂O₅-Nb₂O₅-Ta₂O₅ system and properties of ScNb_2−2xTa_2xVO₉ phases were studied by X-ray phase analysis, optical and radio spectroscopy. A continuous series of solid solutions was shown to exist at 0≤x≤1. V(IV) centers with different crystallographic surrounding were detected for all the considered compositions. A correlation between the number of V(IV) ions and the width of the forbidden gap in the solid solutions was found.     

Algorithms for flattened Gaussian beams passing through apertured and unapertured paraxial ABCD optical systems

The propagation property of flattened Gaussian beams (FGBs) is studied based on the Collins formula, and analytical propagation equations for FGBs with and without an aperture are derived. It is shown that the closed-form expressions for the FGB of order N passing through paraxial ABCD optical systems without an aperture can be written as the combinations of Confluent Hyper-geometric Functions, and that the analytical equations for the FGB of order N passing through apertured paraxial ABCD optical systems may involve Error Functions. The proposed algorithms for the considered beams can save computing time, provide intuitive physical insights, and help to design optical systems. Our results are confirmed and illustrated with numerical examples.     

Two-dimensional Anhydrous Cadmium(II) Phthalate

The in situ hydrolysis of phthalyl-γ-glutaminyl-histidine with Cd(ClO₄)₂·6H₂O in the presence of water and methanol affords a novel two-dimensional cadmium coordination polymer, a new phase, anhydrous cadmium(II) phthalate, ( 1 ). The structure was determined by single crystal X-ray diffraction. Crystal data: P2₁/c, a = 13.8168(14), b = 7.0351(7), c = 8.2054(8) Å, β = 105.540(2)°, V = 768.43(13) ų, Z = 4, R₁ = 0.0380, wR₂ = 0.1111.     

Convergence analysis of a modified inexact implicit method for general mixed monotone variational inequalities

We consider a useful modification of the inexact implicit method with a variable parameter in Wang et al. J Optim Theory 111: 431–443 (2001) for generalized mixed monotone variational inequalities. One of the contributions of the proposed method in this paper is that the restrictions imposed on the variable parameter are weaker than the ones in Wang et al. J Optim Theory 111: 431–443 (2001). Another contribution is that we establish a sufficient and necessary condition for the convergence of the proposed method to a solution of the general mixed monotone variational inequality.     

一个线性约束优化问题的广义梯度投影法

本文对线性约束优化问题提出了一个新的广义梯度投影法，该算法采用了非精确线性搜索，并在每次迭代运算中结合了广义投影矩阵和变尺度方法的思想确定其搜索方向．在通常的假设条件下，证明了该算法的整体收敛性和超线性收敛速度．