接枝羧基的有限长碳纳米管电子结构的第一性原理研究

基于局域密度泛函理论，采用第一性原理方法，建立了对(5,5)型和(9,0)型有限长碳纳米管接枝羧基官能团的原子模型，通过计算其电子分布和态密度的变化，讨论羧基官能团对碳纳米管电子结构和电子输运特性的影响. 计算表明，接枝羧基的碳纳米管,其电子结构明显改变，其费米能级上的电子态密度下降；最高占据轨道上的非定域程度减弱,致使电子输运性能呈下降趋势. 关键词： 碳纳米管 密度泛函理论 电子结构     

Ising自旋体系的非平衡动态相变

在平均场理论架构下, 以含时金兹堡-朗道和Glauber动力学这两类动态模型为基础，研究 了受外场和温度共同驱动的Ising自旋体系的非平衡动态相变.确定了界定动态无序(动态顺 磁相P)和动态有序(动态铁磁相F)转变的动态相界.并根据动态序参量Q和Binder参数U随系统 温度t(r₀)、驱动外场频率ω和振幅h₀的变化规律，就上述两类模 型的动态相界上是否存在区分连续动态转变和非连续动态转变的三临界点这一引发争议的问 题做出了进一步分析说明. 关键词： Ising自旋体系 非平衡动态相变 含时金兹堡-朗道模型 Glauber 动力学模型     

Synthesis of 2-amino-2,4-anhydro-3-O-(2-tetrahydropyranyl)-psicofuranose: a versatile intermediate for S-type locked nucleosides

2-Amino-2,4-anhydro-psicofuranose derivative was synthesized starting from d-fructose.     

A New theory for evaluating the number density of inclusions in films

A new formulation derived from thermal characters of inclusions and host films for estimating laser induced damage threshold has been deduced. This formulation is applicable for dielectric films when they are irradiated by laser beam with pulse width longer than tens picoseconds. This formulation can interpret the relationship between pulse-width and damage threshold energy density of laser pulse obtained experimentally. Using this formulation, we can analyze which kind of inclusion is the most harmful inclusion. Combining it with fractal distribution of inclusions, we have obtained an equation which describes relationship between number density of inclusions and damage probability. Using this equation, according to damage probability and corresponding laser energy density, we can evaluate the number density and distribution in size dimension of the most harmful inclusions.     

橙皮素A的NMR研究

橙皮素A是从中药北沙参(Glehnia littoralis Fr. Schmidt ex Miquel)的正丁醇萃 取物中分离得到的一种8-O-4′-型异木脂素苷类化合物. 通过化学方法和波谱分析鉴 定了该 化合物的结构. 采用2D NMR技术对其NMR信号进行了全归属. DMSO-d₆代替CD₃OD作为溶剂，并利用重水交换，能准确读出偶合常数J_7,8值.      

Surface modifications of ITO electrodes for polymer light-emitting devices

Surface modifications were performed on the indium tin oxide (ITO) substrates for polymer light-emitting devices, using the different treatment methods including solvent cleaning, hydrochloric acid treatment and oxygen plasma. The influence of modifications on the surface properties of ITO electrodes were investigated by X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), contact angle, and four-point probe. The surface energies of the ITO substrates were also calculated from the measured contact angles. Experimental results demonstrate that the surface properties of the ITO substrates strongly depend on the modification methods, and oxygen plasma more effectively improves the ITO surface properties compared with the other treatments. Furthermore, the polymer light-emitting electrochemical cells (LECs) with the differently treated ITO substrates as device electrodes were fabricated and characterized. It is observed that the surface modifications on ITO electrodes have a certain degree of influence upon the injection current, luminance and efficiency, but hardly upon the turn-on voltages of current injection and light emission which are close to the measured energy gap of electroluminescent polymer. Oxygen plasma treatment on the ITO electrode yields the better performance of the LECs, due to the improvement of interface formation and electrical contact of the ITO electrode with the polymer blend in the LECs.     

On Two Measures of Problem Instance Complexity and their Correlation with the Performance of SeDuMi on Second-Order Cone Problems

We evaluate the practical relevance of two measures of conic convex problem complexity as applied to second-order cone problems solved using the homogeneous self-dual (HSD) embedding model in the software SeDuMi. The first measure we evaluate is Renegar's data-based condition measure C(d), and the second measure is a combined measure of the optimal solution size and the initial infeasibility/optimality residuals denoted by S (where the solution size is measured in a norm that is naturally associated with the HSD model). We constructed a set of 144 second-order cone test problems with widely distributed values of C(d) and S and solved these problems using SeDuMi. For each problem instance in the test set, we also computed estimates of C(d) (using Peña’s method) and computed S directly. Our computational experience indicates that SeDuMi iteration counts and log (C(d)) are fairly highly correlated (sample correlation R = 0.675), whereas SeDuMi iteration counts are not quite as highly correlated with S (R = 0.600). Furthermore, the experimental evidence indicates that the average rate of convergence of SeDuMi iterations is affected by the condition number C(d) of the problem instance, a phenomenon that makes some intuitive sense yet is not directly implied by existing theory.     

Characteristics of soft magnetic composite material under rotating magnetic fluxes

This paper reports the measurement of magnetic properties of the soft magnetic composite material SOMALOY^TM 500 in a square sample under different patterns of flux density with 2D magnetic excitations. The test system, principle of measurement, magnetic power loss calculation, and methods of correction for misalignment of H surface sensing coils are presented. The experimental results show that although nominally isotropic, the SOMALOY^TM 500 sample exhibits some anisotropy. The results are useful in the design and performance analysis of rotating electrical machines.     

Temperature dependence of excitonic luminescence from nanocrystalline ZnO films

The properties of the excitonic luminescence for nanocrystalline ZnO thin films are investigated by using the dependence of excitonic photoluminescence (PL) spectra on temperature. The ZnO thin films are prepared by thermal oxidation of ZnS films prepared by low-pressure metalorganic chemical vapor deposition (LP-MOCVD) technique. The X-ray diffraction (XRD) indicates that ZnO thin films have a polycrystalline hexagonal wurtzite structure with a preferred (0 0 2) orientation. A strong ultraviolet (UV) emission peak at 3.26 eV is observed, while the deep-level emission band is barely observable at room temperature. The strength of the exciton-longitudinal-optical (LO) phonon coupling is deduced from the temperature dependence of the full-width at half-maximum (FWHM) of the fundamental excitonic peak, decrease in exciton-longitudinal-optical (LO) phonon coupling strength is due to the quantum confinement effect.     

关于三次高斯和的均值

主要研究三次高斯和的均值性质，并给出一个较强的渐近公式。