Composite Electrode SnO2／TiO2 for Dye-Sensitized Solar Cells

Composite nanoporous electrode SnO2/TiO2 was fabricated for the dye sensitized solar cell (DSSC) with N3 (Cis-Ru). After introducing of TiO2, the open-circuit photovoltage (Voc) was higher than that of the pure SnO2 electrode, while short-circuit photocurrent (Isc) was varied with the ratio of the TiO2. Appropriate content of the TiO2 can be beneficial to the efficiency of the solar cell, and it gives negative impact on the composite electrode when the content of TiO2 is higher.     

Comparison study of several numerical integration schemes used in calculations of density functional theory

Several numerical integration schemes for the evaluation of matrix elements in density functional theory calculations have been studied and compared by computational practice. The best scheme was found to be the combination of the atomic partition function proposed by Becke with the scaled generalized Gauss-Laguerre quadrature formula for radial integration suggested by Yang, which achieve the highest convergence rate to the numerical integration. With the same number of integration points, the accuracy of the calculated results by this scheme is higher by 1 to 2 orders of magnitudes than that by other schemes. The reason for achieving higher accuracy by this scheme has been proposed preliminarily.     

NOTICE

1.The Journal Analysis in Theory and Applications(abbr.ATA used to be Approximation Theory and its Applications in1984-2002)publishes originalpapers     

空穴传输基团修饰的吡嗪铱配合物的合成及其发光性质

设计合成了空穴传输性咔唑基团修饰的吡嗪配体, 2,3-二(4-(9-咔唑基甲基)苯基)-5-甲基吡嗪(CzMPMP)及其铱配合物Ir(CzMPMP)2(acac)(acac: 乙酰丙酮). 用核磁共振(NMR)、质谱、元素分析等方法对其进行了表征, 并用紫外-可见吸收光谱、液相和固相光致发光光谱对其光学性质进行了研究. 通过与没有咔唑取代基的2,3-二苯基-5-甲基吡嗪铱配合物Ir(DPMP)2(acac)进行对照, 说明咔唑基团对配合物的光学性质有显著影响. 不含咔唑取代基的配合物Ir(DPMP)2(acac)的固态光致发光光谱中存在很强的激活双体(excimer)峰, 而Ir(CzMPMP)2(acac)的固态光致发光光谱中未发现有激活双体峰; 并且在溶液中, 含有咔唑取代基的配合物Ir(CzMPMP)2(acac)较Ir(DPMP)2(acac)的光致发光强度有显著提高. 这些结果说明咔唑基团的空间位阻可以有效阻止配合物成膜时产生激活双体, 从而消除发射峰红移现象并提高发光效率.     

The stability of equilibrium of quasi-periodic planar Hamiltonian and reversible systems

We deal with the stability of zero solutions of planar Hamiltonian and reversible systems which are quasi-periodic in the time variable. Under some reasonable assumptionswe prove the existence of quasi-periodic solutions in a small neighborhood of zero solutions and the stability of zero solutions.     

Photon cascade emission of Pr~(3+) in LnBaB_9O_(16) (Ln = La, Y)

Under 216 nm UV-excitation, cascade emission of Pr3+ occurs from 1S0 state in LaBaB9O16:Pr3+ that converts a single UV photon of high energy into two visible photons. The observation of the cascade emission in this oxide matrix is largely due to the weak crystal field on the lanthanum sites. The analysis of the vibrational coupling indicates that the radiative transition from the 3P0 state is related to the low phonon frequency of the BO4 borate groups bonded to the lanthanum atoms (hwmax-850cm-1). On the other hand, the cascade emission does not take place in a closely related material, YBaB9O16:Pr3+, which can be interpreted by the fact that the 4f5d levels are located below the 1S0 level in this material.     

全息干涉计量学中条纹形成的统计学观点

本文从统计学角度提出有关全息计量原理的基本观点。认为:全息干涉计量中条纹在统计的意义上存在于计量场中,它是由变形前后二光场的系综干涉效应形成。根据这种观点,建立了变形信息分布的统计模型。该模型表明,变形信息在统计的意义上以余弦条纹的方式表征,该条纹的调制度由面内变形及记录系统参数联合决定。从信息的分布模型,导出了信息的可测条件。通过与传统结论及众所周知的实验现象的比较,间接证明了我们的结论。     

Multifunctional Molecular Material Combining Photocurrent Generation and Second-Order Optical Nonlinearity in LB Monolayer Films

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The synthesis and fluorescence of a methoxy-phenyl substituted C_60-pyrrolidine derivative

A new 4-methoxyphenyl substituted C60-pyrrolidine derivative, C60(C10H13NO) (1), was prepared and its room-temperature fluorescence was studied. Its fluorescence intensity is three times stronger than that of C60. Its singlet energy was estimated to be 25 kJ/mol lower than that of C60. The fluorescence lifetime was determined to be 2.1+0.3 ns by using the frequency domain method. The fluorescence quenching by concentration and aromatic electron donor: N, N-dimethyl aniline (DMA) was investigated. Data show that its fluorescence could not be quenched by DMA.     

Bonding in [CuNRR′]_4 type clusters

In the past three decades, more than one hundred polynuclear Cu(I) complexes, organometallics and clusters have been synthesized[1]. In many of these compounds there are relatively short Cu-Cu distances of 0.238—0.32 nm (Cu-Cu in metal 0.240 nm). Since Cu(I) has a closed d10 electronic sub-shell, the nature of d10-d10 interactions has also been studied theoretically[2], but the problem whether there is direct or no direct covalent Cu-Cu bonding is still not clear. The same situation also …