A Density Functional Theory Study on Electronic Structure and Second—order Nonlinear Optical Properties of Some Push—Pull Molecules

Time-dependent density-functional theory(TDDFT)has been applied to calculate the electronic structure and second-order nonlinear optical(NLO) properties of some organic molecules.The two-dimensional(2-D)charge transfer charateristics of calculated molecules were studied and compared with corresponding experimental results.All the theoretical results agree well with the measurement.For 2-D molecule with two-fold symmetry,the dominant charge transfer is off-diagonal,while for three-fold symmetry 2-D molecule,the dominant charge transfer is not only between branches and central group but also among branches.     

二氧化钒和三氧化二钒研究进展

VO₂和V₂O₃是优异的光、电、磁热敏材料，在多种技术领域中具有广阔的应用前景，已成为国内外新颖功能材料研究的热点之一。本文综述了VO₂和V₂O₃的粉体、陶瓷和薄膜的研究进展，并对相关问题进行讨论。     

Synthesis,Single-crystal Structure,and Computational Studies of a Yavapaiite Structure Compound:Pb(Sb_(0.5)Fe_(0.5))(PO_4)_2

The single crystals and powder of a Yavapaiite Structure phosphate,namely,PbSb_(0.5)Fe_(0.5)(PO_4)_2,were synthesized by solid state method and characterized by X-ray single-crystal diffraction and powder diffraction.The title compound crystallizes in the monoclinic system,space group C2/c(No.15) with a = 16.716(4),b = 5.186(7),c = 8.130(2) ?,β = 114.93(6)o,Z = 4,R(I 2s(I)) = 0.0430,R indices(all data) = 0.0460,and T = 293(2) K.The title compound belongs to the Yavapaiite Structure A(Ⅱ)M(Ⅳ)(PO_4)_2 compounds,and the Sb1 atom and Fe1 atoms occupy the same site(M) and their occupancy factors are refined to be 0.5 and 0.5 having a sum occupancy factor of 1.0.Its structure consists of [M(PO)_4]_2 nn layers running parallel to the(b,c) plane built up of cornerconnected MO_6 octahedra and PO_4 tetrahedra.Additionally,the calculations of energy band structure,and density of states have been performed with the density functional theory method.The studies of computational calculation and UV experimental results show that the new compound is an indirect band-gap insulator.     

基于面式-三(2-(4-三氟甲基苯基)吡啶)合铱配合物为发光中心的高效绿光有机电致发光器件

用经典的方法合成了面式-三(2-(4-三氟甲基苯基)吡啶)合铱配合物(fac-Ir(tfmppy)₃), 并得到了其晶体结构。在CH₂Cl₂溶液中Ir(tfmppy)₃的发射光谱显示出了峰值位于525 nm的π→π^*跃迁吸收以及金属到配体电荷转移(MLCT)吸收, 色坐标(CIE)为(0.31, 0.62), 量子效率计算为4.59%(以Ru(bpy)₃]Cl₂为参照)。以Ir(tfmppy)₃为发光中心, 制备并研究了有机电致发光器件:ITO/TAPC (60 nm)/Ir(tfmppy)₃ (x%):mCP (30 nm)/TPBi (60 nm)/LiF (1 nm)/Al (100 nm)。4%掺杂浓度的器件在4 197 cd·m^-2的亮度下显示的最大电流效率为33.95 cd·A^-1, 在12.7 V时的最大亮度为43 612 cd·m^-2, 色坐标(CIE)为(0.31, 0.61)。利用瞬态电致发光法(transient electroluminescence (EL))、在1 300 (V·cm^-1)^1/2的电场强度下Ir(tfmppy)₃配合物的电子迁移率测定为4.24×10^-6 cm²·(V·s)^-1。非常接近于常用的电子传输材料八羟基喹啉铝(Alq₃)的电子迁移率。     

实时单发测量的汤姆逊离子谱仪

介绍一种使用闪烁体耦合电子倍增电荷耦合器件(EMCCD)的方式对离子进行记录的汤姆逊能谱仪,可实现对离子能谱的实时单发测量。同时,该谱仪利用倾斜电极板对离子进行偏转,可减少由于离子打在电极板上产生的电磁噪声,能够提高实验结果的信噪比。该谱仪在北京大学4.5 MV静电加速器和2×6MV串列加速器上进行了标定实验,测量了闪烁体将离子转化成光子后的探测效率,实验结果也验证了该谱仪的可行性和稳定性。该汤姆逊谱仪将用于北京大学激光加速器CLAPA对离子束流的测量研究。     

Preparation of graphene on SiC by laser-accelerated pulsed ion beams

Laser-accelerated ion beams (LIBs) have been increasingly applied in the field of material irradiation in recent years due to the unique properties of ultra-short beam duration, extremely high beam current, etc. Here we explore an application of using laser-accelerated ion beams to prepare graphene. The pulsed LIBs produced a great instantaneous beam current and thermal effect on the SiC samples with a shooting frequency of 1 Hz. In the experiment, we controlled the deposition dose by adjusting the number of shootings and the irradiating current by adjusting the distance between the sample and the ion source. During annealing at 1100 ℃, we found that the 190 shots ion beams allowed more carbon atoms to self-assemble into graphene than the 10 shots case. By comparing with the controlled experiment based on ion beams from a traditional ion accelerator, we found that the laser-accelerated ion beams could cause greater damage in a very short time. Significant thermal effect was induced when the irradiation distance was reduced to less than 1 cm, which could make partial SiC self-annealing to prepare graphene dots directly. The special effects of LIBs indicate their vital role to change the structure of the irradiation sample.     

有限维线性空间上子空间并的性质的一个注记

对于特征为零的域上的有限维线性空间的子空间的并,我们知道下述性质:有限个互不包含的非平凡子空间的并不是原来的线性空间.一方面,本文通过介绍有限维线性空间中任一子空间与齐次线性方程组解子空间的关系,及商空间的维数公式,给出了上述性质的一个改进证明.另一方面,本文把仿射簇的概念和子空间联系起来,并根据仿射簇的一个简单性质,给出了上述性质的另一个更为简洁的证法.     

闭路智能胰岛素载药体系的研究进展

胰岛素是临床上I型及II型糖尿病的常用治疗药物,能有效控制人体血糖浓度,是目前治疗糖尿病最有效的方法之一.现阶段胰岛素主要的给药方式为皮下注射,但长期频繁的皮下注射给患者带来很多毒副作用,如疼痛感、局部组织麻痹或感染以及神经受损等.近年来,随着纳米技术的日益成熟,许多新颖的闭路智能胰岛素载药体系得到了广泛发展.本综述主要从胰岛素载药体系的响应机制、新型载药母体的构筑方法以及智能释放的调控原理等角度概述了近年来闭路智能胰岛素载药体系的发展概况,分析了现阶段胰岛素载药体系的优缺点,并指出其未来发展面临的机遇与挑战.     

用于激光驱动质子束测量的腔式束流位置探测器模拟研究

根据激光驱动质子束流低发射度、短脉冲、单束团低电量的性质,研究腔式束流位置探测器(BPM)测量激光加速器产生的质子束团横向位置的可行性问题。针对质子束团的大横向分布和发散角问题,推导了其通过腔式BPM的输出信号,结果表明该信号与集中从束团对称中心、倾斜一定角度通过的束流产生的输出信号相同。依据上述原理,使用CST软件进行了腔式BPM的设计和仿真,确定了矩形谐振腔波导耦合的方案。讨论了该方案的腔式BPM对于激光加速束流的适用性和不同激光驱动质子束流参数的分辨率,并针对PW级激光加速系统进行了分辨率估算。