质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多     

Synthesis and adsorption properties of gold nanoparticles within pores of surface‐functional porous polymer microspheres

Mesoporous polymer microspheres with gold (Au) nanoparticles inside their pores were prepared considering their surface functionality and porosity. The Au/polymer composite microspheres prepared were characterized by transmission electron microscope (TEM), X‐ray diffraction (XRD), and Brunauer–Emmett–Teller (BET) techniques. The results showed that the adsorption of Au nanoparticles could be increased by imparting the pore structure and surface‐functional groups into the supporting polymer microspheres (in this study, poly (ethylene glycol dimethacrylate‐co‐acrylonitrile) and poly (EGDMA‐co‐AN) system). Above all, from this study, it was established that the porosity of the polymer microspheres is the most important factor that determines the distribution and adsorption amount of face‐centered cubic (fcc) Au nanoparticles in the final products. Our study showed that the continuous adsorption of Au nanoparticles with the aid of the large surface area and surface interaction sites formed more favorably the Au/polymer composite microspheres. The BET measurements of Au/poly(EGDMA‐co‐AN) composite microspheres reveals that the adsorption of Au nanoparticles into the pores kept the pore structure intact and made it more porous. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5627–5635, 2004     

高阶线性微分方程的解及其解的导数的不动点

研究了复域齐次和非齐次线性微分方程的解及其解的导数的不动点与超级问题,得到了整函数系数的齐次和非齐次线性微分方程的解及其解的导数的不动点的两个结果,所得结果推广了一些相关结果.     

Ag-Bi高温超导线材转变温度的测量

介绍了 Bi系银包套高温超导线材的电阻温度特性 ,用测电阻和电磁感应两种方法分别测量了材料的超导转变温度 ,电磁感应法测量曲线上台阶的出现表明材料中 Bi(2 2 2 3)和 Bi(2 2 12 )两相的存在。     

On the validity of the amphoteric-defect model in gallium arsenide and a criterion for Fermi-level pinning by defects

Using the theoretically calculated point-defect total-energy values of Baraff and Schlüter in GaAs, anamphoteric-defect model has been proposed by Walukiewicz to explain a large number of experimental results. The suggested amphoteric-defect system consists of two point-defect species capable of transforming into each other: the doubly negatively charged Ga vacancyV _Ga ^2– and the triply positively charged defect complex (AS_Ga+V _As)³⁺, with As_Ga being the antisite defect of an As atom occupying a Ga site andV _As being an As vacancy. When present in sufficiently high concentrations, the amphoteric defect systemV _Ga ^2– /(As_Ga+V _As)³⁺ is supposed to be able to pin the GaAs Fermi level at approximately theE _v +0.6 eV level position, which requires that the net free energy of theV _Ga/(As_Ga+V _As) defect system to be minimum at the same Fermi-level position. We have carried out a quantitative study of the net energy of this defect system in accordance with the individual point-defect total-energy results of Baraff and Schlüter, and found that the minimum net defect-system-energy position is located at about theE _v +1.2 eV level position instead of the neededE _v +0.6 eV position. Therefore, the validity of the amphoteric-defect model is in doubt. We have proposed a simple criterion for determining the Fermi-level pinning position in the deeper part of the GaAs band gap due to two oppositely charged point-defect species, which should be useful in the future.     

Crystallization process of Bi(Pb)-Sr-Ca-Cu-O glass

A crystallization study has been carried out for rapidly solidified Bi₂Pb_0.5Sr₂Ca₄Cu₅O_x glass. Glass transition temperature T _g, crystallized superconducting phases and microstructural changes were measured and analysed by differential thermal analysis (DTA), X-ray diffraction (XRD), and scanning electron microscopy (SEM). The crystallization mechanism of the three superconducting phases — (2201) 20 K phase, (2212) 80 K phase, and (2223) 110 K phase — has been discussed, and a time-temperature-transformation diagram for the glass has been constructed.     

液态铅的电阻率

采用精确的结构因数实验数据和Ｂｅｈａｖｉ模型赝势，用Ｚｉｍａｎ理论计算了液态铅的电阻率．计算结果和实验数据符合很好．讨论了Ｚｉｍａｎ理论对液态铅的适用性以及适合于液态铅的赝势的特征．     

Characteristic of a broadband Ti:LiNbO3 optical modulator with buried electrodes and etched grooves in the buffer layer

Traveling wave Ti:LiNbO₃ Mach-Zehnder optical modulators with buried electrodes and etched grooves in the SiO₂ buffer layer are analyzed by the finite element method. The tradeoff between the bandwidth BW and the half-wave voltage Vπ is discussed. The value of BW/Vπ is used to weight the total performance of the modulator. Taking a thick buffer layer and etching deep grooves in the buffer layer are demonstrated as two effective methods to improve the performance of the modulator. A 3-dB optical bandwidth of 18 GHz with half-wave voltage 5V at a wavelength of 1.55 pm could be obtained even though the electrode is not very thick. When the requirement of half-wave voltage is not very critical, a bandwidth of more than 100 GHz can be obtained.     

单模光纤中皮秒啁啾脉冲压缩

对单模光纤正群速色散区秒啁啾脉冲的非线性传进行了近似的解析分析和定量的数值计算。结果表明，负啁啾脉冲在传输过程中能得到有效压缩。压缩比与脉冲初始峰值功率和初始啁啾程度有关。初始峰值功率一定的脉冲，其压缩比随初始啁啾程度的增大面大，初始啁啾程度一定的脉冲，压缩比随初始峰值功率的增大而减小，表明自相位调制效应导致脉冲压缩效果变差。计算结果还表明，在脉冲时域宽度得到压缩的同时，光谱宽度也能得到同步压缩。     

产生特殊聚焦图形的二元光学元件

通过面积编码将伽博（Gabor)波带片的透过率函数的余弦分布等效为二元分布，研制了能产生各种特殊聚焦图形的二元光学元件。根据透镜聚焦的物理原理制作的二元振幅型波带片可以方便地产生多种聚焦线，给出了相应的实验结果，并讨论了改善聚焦效果的优化条件。