新型稀磁半导体Mn掺杂LiZnAs的第一性原理研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法, 对纯LiZnAs, Mn掺杂的LiZnAs, Li过量和不足下Mn掺杂的LiZnAs体系进行几何结构优化, 计算并对比分析了体系的电子结构、半金属性、光学性质及形成能.结果表明新型稀磁半导体Li (Zn_0.875Mn_0.125) As, Li_1.1 (Zn_0.875Mn_0.125) As和Li_0.9 (Zn_0.875Mn_0.125) As均表现为100%自旋注入, 材料均具有半金属性, Li过量和不足下体系的半金属性明显增强. Li过量可以提高体系的居里温度, 改善材料的导电性, 使体系的形成能降低. 说明LiZnAs半导体可以实现自旋和电荷注入机理的分离, 磁性和电性可以分别通过Mn的掺入和Li的含量进行调控. 进一步对比分析光学性质发现, 低能区的介电函数虚部和复折射率函数明显受到Li的化学计量数的影响. 关键词： Mn掺杂LiZnAs 电子结构 光学性质 第一性原理     

Li+和Er3+掺杂对Ba2SiO4：Eu2+发光性能的影响

采用化学沉淀法一次煅烧工艺制备了Ba_1.99-x/2-2ySiO₄:Eu_0.01²⁺, Li_x+y²⁺, Eu_y³⁺绿色荧光粉, 用X射线衍射仪和荧光分光光度计对样品的晶体结构、发光性能进行表征. 结果表明: 少量Eu²⁺, Li⁺和Er³⁺的共掺杂没有改变晶体结构; 其激发光谱分布在270–440 nm波长范围, 谱峰位于288 nm, 360 nm处, 可以被InGaN 管芯产生的360–410 nm辐射有效激发; 在360 nm近紫外光激发下, 测得其发射光谱峰值在500 nm 处, 是Eu²⁺4f⁶5d¹→4f⁷跃迁的典型发射; 荧光粉发光强度随着Li⁺掺杂量的增大先增强, 后减弱, 当x=0.1时, 发光强度最大; 随着Li⁺, Er³⁺共掺杂量的增加(y=0.012), 出现位于530 nm和488 nm的发射峰, 对应于Er³⁺的²H_11/2→⁴I_15/2和⁴F_7/2→⁴I_15/2特征发射, 同时分析了Eu²⁺→Er³⁺的能量传递过程. 关键词： 化学沉淀法 2SiO₄：Eu²⁺,Li⁺,Er³⁺')" href="#">Ba₂SiO₄：Eu²⁺,Li⁺,Er³⁺ 能量传递 发光性能     

对称熵损失下成功概率P的E—Bayes估计

研究对称熵损失下成功概率P的Bayes估计和E—Bayes估计,证明了前者的存在性及唯一性．模拟结果表明E-Bayes估计优于极大似然估计和Bayes估计．并将E—Bayes方法应用在证券投资预测之中,预测效果较好．     

Nonlinear dynamical analysis of hydro-turbine governing system with a surge tank

This paper brings attention to a new nonlinear mathematical model of a hydro-turbine governing system with a surge tank. The nonlinear mathematical model, which is described by state-space equations, is composed of Francis turbine system, electrical generator system, conduit system and governor system. Furthermore, the nonlinear dynamical behaviors of the system with different parameters are studied exhaustively including bifurcation diagrams, time waveforms, phase orbits, Poincare maps, spectrograms and power spectrums. Fortunately, some interesting phenomenons are found from numerical simulation results. More important, all of the above analyses supply some theory bases for designing and running of a hydro-turbine governing system.     

On the adjacent vertex-distinguishing equitable edge coloring of graphs

Let G(V, E) be a graph. A k-adjacent vertex-distinguishing equatable edge coloring of G, k-AVEEC for short, is a proper edge coloring f if (1) C(u)≠C(v) for uv ∈ E(G), where C(u) = {f(uv)|uv ∈ E}, and (2) for any i, j = 1, 2,… k, we have ||Ei| |Ej|| ≤ 1, where Ei = {e|e ∈ E(G) and f(e) = i}. χáve (G) = min{k| there exists a k-AVEEC of G} is called the adjacent vertex-distinguishing equitable edge chromatic number of G. In this paper, we obtain the χáve (G) of some special graphs and present a conjecture.     

Formation of iron(III) meso-chloro-isoporphyrin as a reactive chlorinating agent from oxoiron(IV) porphyrin π-cation radical

Iron(III) isoporphyrin, a tautomer of porphyrin with a saturated meso carbon, is one of the isoelectronic forms of oxoiron(IV) porphyrin π-cation radical, which is known as an important reactive intermediate of various heme enzymes. The isoporphyrin has been believed to be incapable of catalyzing oxygenation and oxidation reactions. Here, we report that an oxoiron(IV) porphyrin π-cation radical can be converted to iron(III) meso-chloro-isoporphyrin in the presence of trifluoroacetic acid and chloride ion. More importantly, this study shows the first evidence that iron(III) meso-chloro-isoporphyrin is an excellent reactive agent for chlorinating aromatic compounds and olefins. The results of this study suggest that the mechanism involves electrophilic chlorination of substrate with iron(III) meso-chloro-isoporphyrin.     

Phosphatidylserine reversibly binds Cu2+ with extremely high affinity

Phosphatidylserine (PS) embedded within supported lipid bilayers was found to bind Cu(2+) from solution with extraordinarily high affinity. In fact, the equilibrium dissociation constant was in the femtomolar range. The resulting complex formed in a 1:2 Cu(2+)-to-PS ratio and quenches a broad spectrum of lipid-bound fluorophores in a reversible and pH-dependent fashion. At acidic pH values, the fluorophores were almost completely unquenched, while at basic pH values significant quenching (85-90%) was observed. The pH at which the transition occurred was dependent on the PS concentration and ranged from approximately pH 5 to 8. The quenching kinetics was slow at low Cu(2+) concentrations and basic pH values (up to several hours), while the unquenching reaction was orders of magnitude more rapid upon lowering the pH. This was consistent with diffusion-limited complex formation at basic pH but rapid dissociation under acidic conditions. The tight binding of Cu(2+) to PS may have physiological consequences under certain circumstances.     

Enantioselective organocatalyzed sulfenylation of 3-substituted oxindoles

A highly enantioselective sulfenylation reaction with respect to 3-substituted oxindoles and electrophilic sulfur reagents by a quinidine catalyst was investigated.     

Numerical analysis and experimental study of hydrogen production from dimethyl ether steam reforming

An experimental and theoretical study of steam reforming of dimethyl ether was carried out in a processor for fuel cell vehicles to explore the effect of temperature gradient and hydrogen content of the processor.A steady-state,laminar,two-dimensional axi-symmetric model was proposed to investigate the fluid flow,heat transfer and chemical reactions in the dimethyl ether steam reforming processor using porous medium approach.The numerical model was established with Star-CD program using SIMPLE algorithm and finite volume method.Experimental verification of the two-dimensional mathematical model was conducted.The numerical results coincided well with the experimental data.The effects of the parameters on the temperature gradient and hydrogen content of the processor were studied using the numerical model.     

Dielectric characteristics of cation deficient TbMnO3

Cation deficient polycrystalline Tb_1−xMnO₃ (x= 0.05, 0.10) and TbMn_1−yO₃ (y =0.05, 0.10) samples were fabricated by conventional solid-state reaction. The complex dielectric properties of the cation deficient TbMnO₃ were investigated as the function of temperature (77 K≤T≤350 K) and frequency (100 Hz≤ f≤ 200 kHz) separately. Compared to the parent TbMnO₃, the cation deficient TbMnO₃ samples exhibit not only high dielectric constant but also low dissipation factor. Nyquist plots of complex impedance show that the dielectric properties originate from two main relaxation sources, i.e. bulk contributions and grain boundary effects.