Novel halogenated cyclopentasilylene-2,4-dienes via DFT

In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC₄H₃X ( 1 _X ), SiC₄H₂X₂ ( 2 _X ), SiC₄HX₃ ( 3 _X ), and SiC₄X₄ ( 4 _X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔE_s-t, a possible indication of stability), and band gap (ΔE_H-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 _X > 1 _X > 3 _X > 4 _X . Precedence of 2 _X over 1 _X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 _I and 4 _F . The trend of divalent angle () for each X is 4 _X > 1 _X > 3 _X > 2 _X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔE_s-t and ΔE_H-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry.     

Decoration of disclinations by solidification-induced band texture and focal-conic texture for a low-molar-mass liquid crystal

Two decoration techniques, solidification-induced band texture decora tion and focal-conictexture decoration, have been established to exhibit the director field of disclinations in a low-molar-mass methacrylate liquid crystal. The disclinations with strength s = 1/2 and s = ±1 are observed by the two decor ation methods. For the solidification-induced band texture decoration, the molecular orientation is perpendicular to the direction of the band. While for focal- conictexture decoration, it has been proved by the results of IR dichroism that the direction of the director is parallel to the direction of the focal-conic. Therefore, the sketch map of the molecular director filed can be mapped according to the morphological pattern of the solidification-induced band textureor focal-conic texture.     

介质折射率对一维三元光子晶体带隙的影响

利用光学传输矩阵法,数值模拟了一维二元、三元光子晶体的带隙结构,得出:三元光子晶体的主带隙略宽于二元光子晶体的主带隙;三元光子晶体的主带隙主要取决于最高折射率的介质和最低折射率的介质,而与居于两者之间的介质关系不大,并作出了相应的关系曲线。最后推导了三元光子晶体的色散关系。     

极化子导电到能带导电的转变

采用交流法测量大功率商用钛酸钡(BT)陶瓷加热器的电阻和加热功率随温度的变化关系.结果显示,BT陶瓷的电导特性在80℃附近出现了明显的转变,从低温时的极化子跳跃导电转变为高温时的能带导电,此时,电阻出现极小值,而加热功率出现极大值.     

有源光放大器链路中交叉相位调制的不稳定性

利用两种方法研究了有源放大器波分复用系统光纤链路中交叉 相位调制的不稳定性．首先利用非线性薛定谔耦合方程，在小幅度扰动下，研究了正常色散 和反常色散光纤中的交叉相位调制不稳定性. 由于相位噪声涨落，利用分裂步长傅里叶 变换法与Monte-Carlo法，模拟了有源放大器链路中反常色散和正常色散情况下的调制不稳定性. 两种方法得到的结论基本一致. 关键词： 调制不稳定性 交叉相位调制 斯托克斯带 反斯托克斯 带     

硅基两维光子晶体的制备和光子带隙特性

利用反应离子束刻蚀设备制备了硅基的两维空气柱光子晶体，并用红外显微镜测试了样品的 反射谱. 理论上用时域有限差分(FDTD)方法计算了样品的光子带隙，从测试结果看光子带隙 和理论计算的光子带隙符合得很好.  关键词： 光子晶体 光子带隙 反射谱 时域有限差方法     

E-n-伪矩形性拟正则半群

本文是在[1]的基础上,将半群s的幂等元集E(S)由埋想推广为n-伪理想,然后来给出S的结构。本文未用到格林关系,因而证明有别于[1],而且[1]是我们的特例。     

Assignment of conformation-sensitive near-infrared bands in high-spin ferrous haemoproteins. Low-temperature magnetic circular dichroism data

An assignment of the near-infrared bands in the 600–800 nm spectral region observed in magnetic circular dichroism (MCD) spectra of high-spin ferrous haemoproteins is presented. The assignment is based on a relative energy level scheme for iron d-electrons, a comparison of predicted and measured temperature dependences of MCD intensity, a sign of MCD bands and a group theoretical analysis of allowed transitions. The proposed assignment is consistent with the ∼15-nm red shift of the ∼760 nm band on breakage of the Fe-His bond in deoxy-myoglobin at low pH, with low-temperature photolysis experiments available for CO complexes of several haemoproteins. In accordance with the observations, the intensity of the MCD bands for proteins with a sulphur anion of cysteine as proximal haemligand (cytochrome P450 and chloroperoxidase) is predicted to be diminished by at least one order of magnitude compared to that for proteins with an imidazole of a histidine as a protein-derived haemligand (i.e. myoglobin, haemoglobin and horseradish peroxidase). Received: 4 February 1997 / Accepted: 1 May 1997     

Developing a hybrid emulsion polymerization system to synthesize Fe3O4/polystyrene latexes with narrow size distribution and high magnetite content

A hybrid emulsion polymerization was formulated for synthesizing Fe₃O₄/polystyrene composite latex. This system, containing binary droplets that are magnetic (Mag)‐droplets with a diameter of 100–200 nm and styrene (St)‐droplets with a diameter of 3–4 μm, was obtained by mixing Mag‐miniemulsion and St‐macroemulsion. With extremely low surfactants concentration (?critical micelle concentration, CMC), the nucleated loci are selectively controlled in the Mag‐droplets, as the result of smaller droplet size and larger surface ratio. Both water‐soluble potassium persulfate (KPS) and oil‐soluble 2,2′‐azobis(2‐isobutyronitrile) was adopted to initiate the polymerization. In the presence of KPS, magnetic polystyrene latices with particles size of 60–200 nm, narrow size distribution, and high magnetite content (86 wt % measured by TGA) were attained successfully. The synthesized magnetic Fe₃O_4/polystyrene latices assembled into well‐ordered hexagonal structure in the surface of a carbon supported copper grid. The influence of various parameters on various aspects of the as‐synthesized Fe₃O₄/polystyrene was investigated in detail: type of initiator on composite morphology, feed ratio of Mag‐miniemulsion and St‐macroemulsion on magnetite content, and hydrophobic agent or amount of surfactant on size and size distribution. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 5285–5295, 2007     

抽运激光在光靶中的局域及其对X射线激光特性的影响

新型X射线靶设计为:由SiO2和TiO2组成具有12个周期的一维光子晶体,在它的中间嵌入光靶材料层作为缺陷层,SiO2,TiO2和光靶层的光学厚度分别为λ4、λ4和λ2,λ为抽运激光波长.与普通平板光靶相比,当抽运光垂直照射到这种光靶时,靶层内部的光强将提高2个数量级,所以抽运激光的阈值强度将降低2个数量级,这有利于X射线激光的小型化.在同样的抽运激光照射下,X射线激光的强度将提高4个数量级,转换效率也将提高约4个数量级.由于平均电离度随抽运激光强度的提高而提高,所以采用这种光靶有利于使X射线激光向短波长推进. 关键词： X射线激光 光子晶体 光波局域