透明导电氧化物CuScO2的密度泛函理论研究

本文利用基于第一性原理的广义梯度近似方法分析研究透明导电氧化物CuScO2能带结构、态密度和杂质能级．计算结果表明,CuScO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Sc的3d态组成．在进行＋U修正之后,随着U参量的增加,CuScO2的导带区发生分裂导致导带扩大,带隙也随之扩大,表明＋U计算能较好地改进CuSc02带隙值;本文还比较分析了各种掺杂元素在CuSc02的杂质能级,发现Mg原子替位掺杂Sc能有效改善CuScO2的P型导电性能．     

Defect properties of CuCrO2: A density functional theory calculation

Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.     

固体酸TiO2／SO^2— 4在葡萄糖苷化反应中的催化性能研究

在不同条件下制备了固体酸TiO2/SO^2- 4 催化剂,用TLC法研究了该催化剂在D－葡萄糖与甲醇,乙醇,正丁醇,正戊醇和正十二醇的苷化反应中的催化性能,在反应中得到较短碳链的D－葡萄糖苷,如甲苷,乙苷,正丁苷和正戊苷,而不能得到长链的正十二烷基D－葡萄糖苷,适合于生成正丁苷的催化剂制备的较佳条件为H2SO4浸泡浓度c=0.1mol/L,焙烧湿度＝350－500度,焙烧时间t=3h,催化剂用量为D－葡萄糖用量6％。     

应用固体酸TiO2/SO2-4制备烷基糖苷

研究了用固体酸TiO2 /SO2 -4 合成烷基糖苷 ,并与以有机酸为催化剂合成的产品进行了性能比较。通过对产品的表面张力泡沫高度的测定 ,2种方法制得的产品性能相近。因此可得出结论 ,用固体酸TiO2 /SO2 -4 作催化剂合成烷基糖苷可望成为一种新的合成烷基糖苷的方法     

Atomic and electronic structures of montmorillonite in soft rock

Montmorillonite is a kind of clay mineral which often causes large deformation in soft-rock tunnel engineering and thus brings about safety problems in practice. To deal with these engineering safety problems, the physical and chemical properties of montmorillonite should be studied from basic viewpoints. We study the atomic and electronic structures of montmorillonite by using density-functional theory within the local-density approximation (LDA). The results of calculation show that Al--O bond lengths are longer than Si--O bond lengths. It is found that both the valence band maximum (VBM) and the conduction band minimum (CBM) of montmorillonite are at point Γ, and the calculated direct band gap of montmorillonite is 5.35~eV. We show that the chemical bonding between cations and oxygen anions in montmorillonite is mainly ionic, accompanied as well by a minor covalent component. It is pointed out that the VBM and CBM of montmorillonite consist of oxygen 2p and cation s states, respectively. Our calculated results help to understand the chemical and physical properties of montmorillonite, and are expected to be a guide for solving the problem of large deformation of soft-rock tunnels.     

HMX的晶体缺陷和酸值的关系

该文研究了奥克托今(HMX)的晶体缺陷和酸值(以醋酸计)之间的关系。在实验分析和显微照像基础上,提出在HMX晶体内形成母液包裹体的一种机制,即在晶体生长过程中出现了巨阶梯,进而形成包裹体,当HMX从强酸溶液中迅速成长时该包裹体由硝酸或汽泡充满。     

辨识被测凸轮轴安装偏心量的对径谐波法

凸轮轴在检测仪上的安装偏心,影响凸轮轴上凸轮廓形尺寸的测量精度。本文提出一种辨识被测凸轮轴安装偏心量的对径谐波法,证明了用对径谐波法所辨识的偏心量符合最小二乘准则。此法在实际测量中获得了满意的效果     

MnO_2掺杂钛酸钡基PTC陶瓷的电子结构及其电性能研究

为提高钛酸钡基PTC陶瓷的升阻比(ρmax/ρmin),采用固相反应法制备了以Y2O3为施主杂质,不同含量的Mn O2作为受主杂质的钛酸钡基PTC陶瓷样品;应用第一性原理方法计算了样品的能带结构、电子结构和Mn掺杂的形成能;测量了样品的正电子湮没寿命谱和电性能。计算结果表明:钛酸钡材料的价带顶和导带底分别位于特殊K点中X(0,0.5,0)点和Γ(0,0,0)点,属间接带隙,禁带宽度为1.59 e V;从形成能结果来看,Mn进入钛酸钡基陶瓷结构后会取代Ti位置。实验结果显示,随着Mn O2掺杂量的增加,样品晶粒内部的自由电子密度增大,陶瓷的晶界缺陷浓度增加,室温电阻率增大。Mn O2含量为0.03%mol的样品的升阻比最大,达到1.1×105,即掺入少量的Mn O2可明显改善钛酸钡基PTC陶瓷的升阻比。     

与癌症相关的糖类抗原Globo-H六糖的全合成进展

Globo-H作为一种和乳腺癌、前列腺癌相关的复杂糖类抗原,其发现为糖类疫苗开发和癌症免疫治疗带来了机遇,但如何高效、高纯地获得合成糖类抗原,以供研究和临床应用,也向寡糖合成方法学提出了挑战.综述了1995年Danishefsky首次以糖烯组装策略全合成Globo-H以来的各种新方法,如:Schmidt的三氯乙酰亚胺酯法、Boons的双向糖苷化法、Wong的基于糖基给体活性差异的一锅煮策略、Seeberger的液相线性合成和固相自动组装法、Huang的多组份反复预活化一锅煮法和最新报道的酶法.就糖合成方法学而言,硫苷法依旧可称为"明星方法",糖烯、三氯乙酰亚胺酯和氟代糖也普遍采用,磷酸酯糖基给体在固相合成中的应用正显示出其新的活力.这些方法代表了当今糖化学的水平和发展趋势.     

Possible Odderon exchange in pp and ■p elastic collisions at the TOTEM experiment

Based on the Froissart-Martin theorem,the Regge theory and the possible Odderon exchange,the total cross-sectionσtot and the ratio of the real to imaginary parts of the forward scattering amplitude p in the pp and pp elastic collisions in the TOTEM energy region are studied in the FPO model.We consider the contributions of the Froissart bound and of the Pomeron,Reggeon and Odderon exchange terms in the scattering amplitude of the pp and pp elastic collisions.Using the Odderon interceptαo(0)=0.5,our theoretical predictions are in good agreement with the recent results of the TOTEM experiment.These results show that the Odderon,corresponding to the odd elastic scattering amplitude,is likely to exist.