表面吸附碱金属原子的超短碳纳米管体系的结构和非线性光学性质

采用密度泛函理论(DFT)方法系统研究了表面吸附碱金属Li原子的超短碳纳米管([8]cyclophenacene)体系的结构和非线性光学性质.在这些体系中,Li原子均能稳定地吸附在超短碳纳米管表面,其吸附能高达84.0~106.2 kJ/mol.当吸附1~2个Li原子时,Li原子和碳纳米管之间发生了明显的电荷转移过程,使体系的一阶超极化率(β0)值明显改善,β0值从0迅速增加到3.42×103~8.29×103a.u.;当吸附的Li原子数增加到3时,体系内部产生了额外电子,有效地降低了体系最主要跃迁的跃迁能,使体系的一阶超极化率进一步提升(高达2.59×106a.u.).此外,Li原子之间的距离也是影响吸附体系β0值的重要因素.     

第一性原理对Sr2 /甲醇溶液微团簇结构的分析

利用光谱实验和第一性原理研究了SrCl2/甲醇溶液中离子的溶剂化微团簇现象。计算采用B3LYP中6-31G(d,p)基组和TPSSTPSS中LANL2DZ基组。通过对低浓度锶甲醇溶液中可能存在的团簇构型进行优化和热力学常数计算,获得了溶液中较稳定的微团簇构型及其构型随浓度变化相互转化的规律。     

单体间距离对二体分子一阶超极化率的影响

近年来实验发现,通过化学键调整分子间空间取向可以提高其非线性光学(NLO)响应系数。本文以对硝基苯酚分子为单体,利用化学键将两个单体连接得到一系列二聚体分子,用量子化学方法计算了它们的分子一阶超极化率(β)。研究表明,二聚体分子的β值与单体间距离和连接方式有关,在一定距离时出现极大值;而且,此类分子的β值具有显著的溶剂效应,但与单体间距离的依赖关系和气相中相同。由此可见,通过化学键改变单体间距离和连接方式可以作为提高有机分子NLO响应系数的有效途径。     

The disproportionation reaction phase transition,mechanical, and lattice dynamical properties of the lanthanum dihydrides under high pressure: A first principles study

The pressure-induced disproportionation reaction phase transition, mechanical, and dynamical properties of LaH₂ with fluorite structure under high pressure are investigated by performing first-principles calculations using the projector augmented wave (PAW) method. The phase transition of 2LaH₂ → LaH + LaH₃ obtained from the usual condition of equal enthalpies occurs at the pressure of 10.38 GPa for Perdew–Wang (PW91) functional and 6.05 GPa for Ceperly–Adler (CA) functional, respectively. The result shows that the PW91 functional calculations agree excellently with the experimental finding of 11 GPa of synchrotron radiation (SR) X-ray diffraction (XRD) of Machida et al. and 10 GPa of their PBE functional theoretical result. Three independent single-crystal elastic constants, polycrystalline bulk modulus, shear modulus, Young's modulus, elastic anisotropy, Poisson's ratio, the brittle/ductile characteristics and elastic wave velocities over different directions dependences on pressure are also successfully obtained. Especially, the phonon dispersion curves and corresponding phonon density of states of LaH₂ under high pressure are determined systematically using a linear-response approach to density functional perturbation theory (DFPT). Our results demonstrate that LaH₂ in fluorite phase can be stable energetically up to 10.38 GPa, stabilized mechanically up to 17.98 GPa, and stabilized dynamically up to 29 GPa, so it may remain a metastable phase above 10.38 GPa up to 29 GPa, these calculated results accord with the recent X-Ray diffraction experimental finding and theoretical predictions of Machida et al.     

5′-Alkoxy-2,2′-bithiophene azo dyes: a novel promising series of NLO-chromophores

A series of bithienyl azo dyes have been prepared from their corresponding coupling components, 5-alkoxy-2,2′-bithiophenes. The solvatochromic behaviour of the compounds was investigated. The hyperpolarizabilities β of derivatives 3-5 were measured using hyper-Rayleigh scattering and thermogravimetric analysis (TGA) was used to evaluate their thermal stability. The experimental results indicate that good nonlinearity-thermal stability is well balanced for azo-bithiophene NLO-chromophores 3-5 making them good candidates for NLO applications.     

First-principles calculation of point-defective structures of B2-NiSc intermetallics

A pseudo-potential plane-wave method based on first principles was used to calculate the physical parameters of B2-NiSc intermetallics and the geometrical, energetic, and electronic structures of point defects. The possible types of point defects in B2-NiSc intermetallics were analyzed and predicted by comparing the formation enthalpy and formation energy for different kinds of point defect structures. The results show that Ni vacancy defects and Ni anti-position defects are the main point defects in the B2-NiSc intermetallics, and that these point defects emerge as double vacancy defects or double anti-position defects. When the double Ni atoms at Sc sites are in the first nearest neighborhood, the point defect structures are found to be the most stable. An analysis of the electronic structure of NiSc point defects shows that the Ni anti-position defect is more stable than the Sc vacancy defect in the Ni-rich alloy, and the Ni vacancy defect is more stable than the Sc anti-position defect in the Sc-rich alloy. These results are consistent with the energy calculation. Through analysis of C₁₁–C₁₂, G/B and Poisson's ratio, it was found that the Ni_Sc point defect has little effect on crystal plasticity, and that the V_Ni point defect improves crystal plasticity.     

A Characterization of Quadric Constant Mean Curvature Hypersurfaces of Spheres

Let be an immersion of a complete n-dimensional oriented manifold. For any v∈ℝ ⁿ⁺², let us denote by ℓ _v :M→ℝ the function given by ℓ _v (x)=〈φ(x),v〉 and by f _v :M→ℝ, the function given by f _v (x)=〈ν(x),v〉, where is a Gauss map. We will prove that if M has constant mean curvature, and, for some v≠0 and some real number λ, we have that ℓ _v =λ f _v , then, φ(M) is either a totally umbilical sphere or a Clifford hypersurface. As an application, we will use this result to prove that the weak stability index of any compact constant mean curvature hypersurface M ⁿ in which is neither totally umbilical nor a Clifford hypersurface and has constant scalar curvature is greater than or equal to 2n+4. A. Brasil Jr. was partially supported by CNPq, Brazil, 306626/2007-1.     

5d过渡金属原子吸附氮化硼纳米管的第一性原理计算

采用基于密度泛函理论的第一性原理计算方法, 研究了氮化硼纳米管六元环中心吸附5d过渡金属原子后体系的几何结构, 电子结构和磁性性质. 研究发现, 吸附原子向一个氮原子或硼原子偏移; 吸附体系在费米能级附近出现明显的杂质能级; 各个体系的总磁矩随原子序数出现规律性变化, 局域磁矩主要分布在吸附原子上.     

Simultaneous Spectrophotometric Determination of Sulfamethoxazole and Trimethoprim in Drugs.

Abstract

Two methods, namely first derivative and classical least squares methods are selected and applied for comparative purposes to analyze uv-spectra of the methanolic solutions of the cited components in synthetic binary mixtures and in a number of antibacterial pharmaceutical preparations, viz. three tablets and two syrups produced by Egyptian companies. The former technique is based on measuring the absorbances at zero-crossing wavelengths, 288 and 240 nm for the two drugs, respectively. Calibration curves are rectilinear in the range 4 –20 μg/ml of both components. The latter method is based on a pure standard full-spectra treatment ranged from 350 to 200 nm at 2 nm intervals to compute the concentration of unknowns. A statistical analysis of the results is reported.