钐(Ⅱ)类卡宾CH_3SmCH_2X(X=Cl、Br和Ⅰ)促进乙烯环丙烷化反应途径的理论研究(英文)

用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。对三种不同的钐的SS试剂CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)分别和CH_2CH_2反应的各反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。结果表明：CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)与CH_2CH_2环丙烷化反应按亚甲基转移通道(通道A)和卡宾金属化通道(通道B)都可以进行,与锂类卡宾的反应机理相同,只是按亚甲基转移通道(通道A)进行反应较容易一些,而且此反应在较低的温度下就可以发生。     

Eu2-xPbxRu2O7中的金属-绝缘体相变和自旋玻璃态行为

通过对Eu2-xPbxRu2O7(x=0.0, 0.2, 0.4, 0.6, 0.8, 1.0和1.8)系列样品的结构、电阻和磁化率的观测,结果发现,随着Pb替代浓度x值的增加,样品的电阻率逐渐减小,系统在x=0.8附近发生了金属-绝缘体(M-I)相变;Ru4+的局域磁矩及其自旋玻璃冻结温度TG也随之降低. 在该体系中,Pb2+对Eu3+的部分替代使样品中载流子浓度增加,Pb的6p能带与Ru 4d电子的T2g能带混合,能带得以拓宽,Ru 4d电子的巡游性增强,导致该体系物性的系列变化.     

无催化纳米氧化锌的制备及其光学性质研究

本文采用无催化剂直接蒸发高纯Zn粉,在800℃氧气氛条件下,在Si(111)衬底上生长得到以四角状为主的纳米ZnO(T-ZnO)。T-ZnO纳米线每个角约互成110°,长度约为1.5μm,直径100nm左右;Raman分析表明E2(H)普遍存在于各形态的ZnO;光致发光光谱表明,T-ZnO纳米线的光致发光除了与材料性质有关,还与杂质缺陷有关,蓝绿光带是ZnO的缺陷产生的。     

双面金属包覆介质波导模序数的判别方法

在双面金属包覆介质波导中 ,随着介质层厚度的变化 ,会出现TM0 模与TM1 模的分离和简并两种状态 ,从而影响衰减全反射 (ATR)谱中模序数的确认。通过对金属波导的理论分析和实验研究 ,提出了三种模序数确认方法 :本征角计算法、吸收峰全峰半宽比较法和吸收峰峰间距比较法 ,实现了两种状态下对模序数的准确判断     

VO2-Based Infrared Microbolometer Array

V0₂-based thin film materials on silicon substrates are fabricated by ion beam sputtering and a post-annealing which is different from the conventional fabricating method. An infrared linear microbolometer array with 128 pixels is prepared using as-deposited vanadium dioxide thin films. Optical and electrical properties for V0₂-based microbolometer array are tested.     

BEPCⅡ高频发射机和环流器的调整和测试

北京正负电子对撞机升级改造工程(BEPCⅡ)将采用的频率500MHz、输出功率250kW的高频发射机和环流器已安装、调整、测试和验收完毕,这是国内建立的第一套500MHz/250kW发射机系统.本文将详细介绍机器的调测试的原理和各项测量内容及结果, 并比较设计指标和要求,来阐述此发射机的实际技术指标和测试性能.     

非齐次微分方程两点边值问题正解的存在性及多重性

本文考虑一类非齐次微分方程的两点边值问题,得到了一些有关其正解存在性与多重性的精确条件．     

Quantum HeisenbergS=1/2 spin glass with ferromagnetic coupling and random Dzyaloshinskii-Moriya interactions

By means of the generalized static replica symmetric spin glass theory, a quantum HeisenbergS=1/2 spin glass model with the infinite-ranged random Dzyaloshinskii-Moriya (DM) interaction and ferromagnetic coupling is investigated. The dependence of entropy, specific heat, susceptibility and the corresponding order parameters on temperature is studied numerically for different ferromagnetic interactions and fixed anisotropy. Two spin glass phases has been found including transverse and mixed spin glass phases. It has been shown that the local susceptibility exhibits double-cusp features for different ferromagnetic coupling (J ₀). Phase transition poins are found in the specific heat-temperature plane at various ferromagnetic coupling values. Additionally, the dependence of the spontaneous moment on temperature is calculated.     

Electroluminescence of a Multi-Layered Organic Light-Emitting Diode Utilizing Trans-4-[p-[N-methyl-N-(hydroxymethyl)amino]styryl]-N-Methylphridinium Tetraphenylborate as the Active Layer

Employing an organic dye salt of trans-4-[p-[N-methyl-N-(hydroxymethyl)amino]styryl]-N-methylphridinium tetra\-phenylborate (ASPT) as the active layer, 8-hydrocyquinoline aluminium (Alq₃) as the electron transporting layer and N,N’-diphenyl-N,N’-bis(3-methylphenyl)-[1,1’-biphenyl]-4,4’-diamine (TPD) as the hole transporting layer, respectively, we fabricate a multi-layered organic light-emitting diode and observe the colour tunable electroluminescence (EL). The dependence of the EL spectra on the applied voltage is investigated in detail, and the recombination mechanism is discussed by considering the variation of the hole-electron recombination region.     

On the deformation and fracture of porous materials

The constitutive behavior of porous materials (including the yield loci, the void growth rate, the macro stress-strain relation and the strain to localization instability) is examined based on the lower bound approach proposed by the present authors. These results are then compared with the experimental and the finite element results as well as those predicted by Gurson's equations. Emphasis is placed on approaching the real behavior from the upper and the lower bound analysis. Calculation is also made on the influence of void nucleation on the critical strain to instability and a modified strain-controlled nucleation criterion is proposed. Finally the instability and fracture of AISI4340 steel in plane strain tension is examined and comparison is made between theoretical and experimental results.