二甲基亚锗基锗烯与乙醛生成螺锗杂环化合物反应机理的密度泛函理论研究

用B3LYP/6-31G*方法研究了单重态二甲基亚锗基锗烯(Me₂Ge=Ge:)与乙醛环加成反应的反应机理,根据该反应的势能面可以预言,该反应有一条主反应通道. 该反应所呈现的反应规律为：两反应物通过[2+2]环加成反应首先生成了一锗杂四元环锗烯,由于该锗杂四元环锗烯中Ge:原子的4p空轨道与乙醛的?轨道形成了π→p授受键,从而使锗杂四元环锗烯进一步与乙醛结合生成了一中间体. 由于该中间体中的Ge:原子在过渡态之后发生了sp³杂化,从而使该中间体经过渡态异构化为了一螺锗杂环化合物. 该研究结果从理论上揭示了单重态二甲基亚锗基锗烯(Me₂Ge=Ge:)与乙醛环加成反应的反应机制,奠定了亚锗基锗烯(H₂Ge=Ge:)及其衍生物(X₂Ge=Ge:, X=H, Me, F, Cl, Br, Ph, Ar?)与非对称性π键化合物环加成反应的理论基础.     

ICP-AES测定铜合金中的铜及10种杂质元素

建立了ICP-AES同时测定铜合金中铜及杂质元素磷、硅、锰、铁、镍、钴、锌、铅、铝、锡11种元素的分析方法,通过对样品溶解方法、元素分析谱线的选择和仪器分析参数进行试验比较,确定了实验条件,并对铜合金标准样品进行了精密度和回收率实验.结果表明,相对标准偏差小于3.0％,回收率在90％-110％之间.该方法快速简便,准确度高,可以满足日常检验的分析要求.     

CaAl_2Si_2O_8∶Eu,Ce,Tb单基三元掺杂荧光材料的制备及其光谱学特征研究

采用高温固相法制备了CaAl_2Si_2O_8∶Eu,Ce,Tb单基三元掺杂的荧光材料。使用X射线衍射仪(XRD)、拉曼光谱仪(Raman)和荧光分光光度计(PL)等测试手段对该荧光材料进行表征。采用XRD表征了样品的物相组成,测试结果表明稀土离子Eu~(2+)置换Ca~(2+)并没有引起CaAl_2Si_2O_8基质晶格结构的变化。拉曼光谱分析证实了样品中硅氧四面体和铝氧四面体的存在,表明了Eu~(2+)替代Ca~(2+)的数量与晶体形态畸变程度有关,Eu~(2+)进入基质晶格的数量影响着硅(铝)氧四面体的数量。PL测试结果表明样品在325nm光激发下,其发射峰主要表现为426nm(蓝光区)的强宽带发射峰和541nm(绿光区)的弱发射峰,其中426nm处的宽带发射峰可通过高斯拟合成三个位于393,419和474nm的拟合峰;对比分析荧光性能以及同等合成条件下样品荧光强度的不同,确定了该荧光材料在三掺Eu∶Ce∶Tb的摩尔比为1∶1∶1.5时所发射荧光最强。CIE色度图坐标显示三种掺杂比例下制备的荧光材料均发射蓝色荧光,光显色性好,色温低,是一种适合作为紫外-近紫外激发的LED用蓝色荧光材料。     

Numerical simulation for the flow inside V-shapes using grid generation

In this paper, we determined a numerical solution of the Navier-Stokes equations for the flow of incompressible fluid inside the contraction geometry. The governing equations are written in the vorticity-stream function formulations. The numerical solution is based on a technique of automatic numerical generation of a curvilinear coordinate system by transforming the governing equation into the computational plane. The transformed equations are approximated using central differences and solved simultaneously by the alternating direction implicit method and successive over relaxation iteration method.     

Structural analysis of the c(4 × 2) reconstruction in Si(0 0 1) and Ge(0 0 1) surfaces by low-energy electron diffraction

The c(4 × 2) structures in (0 0 1) surfaces of Si and Ge have been studied by low-energy electron diffraction (LEED). Using a proper cleaning method for the Si surface, we were able to observe clear c(4 × 2) LEED patterns up to incident energy of ∼400 eV as well as the Ge surface. Extensive experimental intensity-voltage curves allowed us to optimize the asymmetric dimer model up to the eighth layer (including the dimer layer) in depth in the dynamical LEED calculation. Optimized structural parameters are almost the same for the Si and Ge except for the height of the buckled-up atom of the asymmetric dimer. For the Ge surface, the structural parameters are in excellent agreement with those obtained by a previous theoretical calculation. The tilt angle and bond length of the dimer are 18 ± 1 (19 ± 1)° and 2.4 ± 0.1 (2.5 ± 0.1) Å for the Si(0 0 1) (Ge(0 0 1)), respectively.     

Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces

We have performed total-energy calculations to study theoretical scanning tunneling microscopy (STM) images of the Si(1 1 1)3 × 2 surfaces induced by the adsorption of alkaline-earth metals (AEMs). Previously, in a series of works on Ba/Si(1 1 1) system, we have found that the observed Si(1 1 1)3 × 1-Ba LEED phase indeed has a 3 × 2 periodicity with a Ba coverage of 1/6 ML and the HCC substrate structure. Based on results of the Ba case, we proposed that the HCC structure is also adopted for other AEM atoms, which was confirmed by our recent work. In this paper, we mainly report the STM simulations for different AEM systems to compare with existing experimental data. We discuss the difference in the detailed STM images for different AEM adsorbates. Especially, the difference in filled-state images between Mg and other AEM atoms is attributed to the strong Mg-Si interaction.     

Germanium growth on Br-terminated Si(1 0 0)

The consequences of Ge deposition on Br-terminated Si(1 0 0) were studied with scanning tunneling microscopy at ambient temperature after annealing at 650 K. One monolayer of Br was sufficient to prevent the formation of Ge huts beyond the critical thickness of 3 ML. This is possible because Br acts as a surfactant whose presence lowered the diffusivity of Ge adatoms. Hindered mobility was manifest at low coverage through the formation of short Ge chains. Further deposition resulted in the extension and connection of the Ge chains and gave rise to the buildup of incomplete layers. The deposition of 7 ML of Ge resulted in a rough surface characterized by irregularly shaped clusters. A short 800 K anneal desorbed the Br and allowed Ge atoms to reorganize into the more energetically favorable “hut” structures produced by conventional Ge overlayer growth on Si(1 0 0).     

The dissociative adsorption of borane on the Ge(1 0 0)-2 × 1 surface: A density functional theory study

By means of cluster models coupled with density functional theory, we have studied the hydroboration of the Ge(1 0 0)-2 × 1 surface with BH₃. It was found that the Ge(1 0 0) surface exhibits rather different surface reactivity toward the dissociative adsorption of BH₃ compared to the C(1 0 0) and Si(1 0 0) surfaces. The strong interaction still exists between the as-formed BH₂ and H adspeices although the dissociative adsorption of BH₃ on the Ge(1 0 0) surface occurs readily, which is in distinct contrast to that on the C(1 0 0) and Si(1 0 0) surfaces. This can be understood by the electrophilic nature of the down Ge atom, which makes it unfavourable to form a GeH bond with the dissociating proton-like hydrogen. Alternatively, it can be attributed to the weak proton affinity of the Ge(1 0 0) surface. Nevertheless, the overall dissociative adsorption of BH₃ on group IV semiconductor surfaces is favourable both thermodynamically and kinetically, suggesting the interesting analogy and similar diversity chemistry of solid surface in the same group.     

Thermodynamic analysis of Si doping in GaN

Equilibrium calculations of Si-doping in GaN are investigated using the Gemini code. The method of the calculation is based on the minimisation of the Gibbs free energy. Experimental growth conditions are used for the calculation. The variables are the amount of the dopant and the temperature. The results show the formation of a solid Si₃N₄ compound with a certain quantity of the input SiH₄, that is the silicon precursor in our MOVPE system. Si₃N₄ formation can explain the limitation of Si incorporation and the surface roughening as revealed by MOVPE Si doped layers.     

Complex impedance spectra of chip inductor using Li–Zn–Cu–Mn ferrite

A multi-layer chip inductor (MCI) was fabricated using polycrystalline Li–Zn–Cu–Mn ferrite and the green-sheet technique, and its complex impedance spectrum was evaluated with the help of numerical calculations. The complex impedance spectra of the MCI component using Ni–Zn–Cu ferrite, which have been widely used for this application, were very sensitive to the residual stress and deviated much from the calculated values; however, it was found that the complex impedance spectrum of the MCI component using Li–Zn–Cu–Mn ferrite is quite well reproduced by calculation, where the complex permittivity and permeability of the polycrystalline ferrite as well as the MCI dimensions, were used. It implied that the magneto-striction effect was negligible in case of MCI using Li–Zn–Cu–Mn ferrite, and that the difference was related to magneto-strictive coefficient of the polycrystalline ferrite. Consequently, utilization of Li–Zn–Cu–Mn ferrite enabled us to easily design the complex impedance of MCI component.