Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO₂/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO₂ is near linear and the preferred modes for the adsorption of CO₂ onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO₂ with Cu(hkl) surfaces.     

关于李萨如图形讨论的小结

对《大学物理》和其它一些刊物上多年来关于李萨如图形的讨论作了归纳和分析。     

化学发光分析法测定绿原酸

本文基于碱性介质中绿原酸对鲁米诺-铁氰化钾化学发光体系的抑制作用,首次建立了绿原酸的化学发光分析法,并探讨了其作用机理。方便简便、迅速、重复性好、灵敏度高。采用该法可测定1.0×10-8g/ml～1.0×10-5g/ml范围内的绿原酸,其检出限达到5.2×10-9g/ml,回收率为104%.     

双层有机EL器件ITO/PPV/Alq3/Al发光稳定性的研究

制备了一组由PPV和Alq3组成的双层有机EL器件ITO/PPV/Alq3/Al;比较了两个发光层厚度不同时器件发光性能的差异.测试和分析了温度、真空度、工作电压和存放时间对器件衰减规律的影响.     

THE NECESSARY AND SUFFICIENT CONDITIONS FOR THE SOLVABILITY OF A CLASS OF THE MATRIX INVERSE PROBLEM

Censider the solutions of the matrix inverse problem, which are symmetric positive semide finite on a subspace. Necessary and sufficient conditions for the solvability, as well as the general solution are obtained. The best approximate solution by the above solution set is given. Thus the open problem in [1] is solved.     

On the Decomposition of Hopf Module Coalgebra

In1969,Sweedler[1]giventhedecompositiontheoreyofcoalgebraswhicharecocommu-tative.In1975,Kaplansky[2]showedthatanycoalgebracanbeuniquelydecomposedintoadirectsumofitsindecomposablesubcoalgebras.From1978to1992,Shudo[3]andXu[4]consructuredtheindecomposabledirectsumcomponentsofacoalggebra,viadefineequivalenceralationforthesetofsimplesubcoalgebras.Asweknow,themodolecoalgebraisthennaturalgeneralizationofcoalgebra.AndittakesplayanimportentroleintheDrinfelddouble.Inthispaper,wediscussthedecompositio…     

时变线性系统的稳定性

本文把文[1]、[2]的变换技巧推广到变系数线性系统(i=1,…,n),用函数方法,研究了n=2、3时零解的稳定性,得到了零解稳定的若干判据.有关系数a_(ij)(t)不必都限制为有界.     

复合结构丝中的电流密度分布和巨磁阻抗效应

提出了由中间为高电导率的非铁磁性金属丝外面包裹一层铁磁材料组成的复合结构丝的电流 密度分布和巨磁阻抗(GMI)效应模型，并对Cu/FeCoNi复合丝进行了数值模拟. 结果表明：在 相同的磁性材料几何尺寸和磁特性时，Cu/FeCoNi复合丝铁磁层内的电流随频率的升高比匀 质FeCoNi铁磁丝内的电流更趋于表面分布，而且开始出现趋肤效应时对应的频率明显降低. 当在比较低的频率下就可以观察到明显的MI变化时，复合结构丝中的电阻和电抗变化主要是 由趋肤效应引起，趋肤效应仍然是引起复合结构材料(包括多层薄膜结构) 关键词： 电流密度 巨磁阻抗效应 趋肤效应     

A study of electrostatic spring softening for dual-axis micromirror

Electrostatic spring softening is an important characteristic of electrostatically actuated dual-axis micromirror, since it lowers the resonant frequencies. This paper presents an approach based on approximating the electrostatic forces by the first-order Taylor's series expansion to investigate this characteristic. The dual-axis micromirror studied in this paper has three motion modes, two torsional (about x- and y-axis, respectively) and one translational (about z-axis). The stiffnesses of all these modes are softened by a DC bias voltage applied to the mirror plate. The resonant frequencies are lowered with the increment of the bias voltage. The relationship of the bias voltage and the resonant frequencies of all the motion modes is derived. The analytical results show that the resonant frequency curves are affected by the capacitor geometries, i.e. the gap between the mirror plate and the electrodes and the electrodes size. The lowering curves drop slowly when the bias voltage is small. While for large bias voltage, the lowering curves drop rapidly. The experiment results are consistent with those obtained by the analytical approach.