1,8-萘啶衍生物分子结构与理论电子光谱

采用密度泛函理论B3LYP/6-31G(d)方法优化计算4种2,4-二甲基-7-氨基-1,8-萘啶衍生物分子结构,探讨了其分子结构与前线分子轨道、能量的关系。运用含时密度泛函理论(TD-DFT)计算了它们的气相和溶液相电子光谱,研究了溶剂模型和计算方法对理论光谱的影响。计算结果表明,4种萘啶衍生物均含离域π键,HOMO与LUMO能级差ΔE较小,且大小顺序与它们的最大吸收波长实验值变化趋势一致。理论电子光谱证实,1,8-萘啶衍生物的吸收光谱随共轭性增强逐渐红移, 最大吸收源自于HOMO→LUMO的π→π*电子跃迁。PCM-B3LYP/6-31+G(d)计算结果与实验值相比,最大吸收波长分别相差2.6,10.3,5.3和6.9 nm,能量相差0.03,0.09,0.04和0.08 eV。因此,在考虑溶剂效应条件下,采用B3LYP/6-31(d) 方法优化分子构型和TD-DFT方法获得的电子光谱与实验光谱具有一致性。     

LiFePO4中对位缺陷的第一性原理研究

基于考虑了Fe-3d电子间的库仑作用U和交换作用J的GGA+U方案,应用第一性原理计算方法系统研究了LiFePO₄的对位缺陷,以及对位缺陷的形成对材料的电导率和离子扩散速率的影响.结果表明,Li/Fe交换缺陷是最容易形成的,形成缺陷后的Fe—O键变长,扩宽了Li离子传输通道,有利于Li离子在通道中的扩散,对材料电化学性能的改善起到了一定的作用.     

Effect of local atomic disorder on the half-metallicity of full-Heusler Co2FeSi alloy: a first-principles study

This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) and GGA+U schemes. It considers three types of atomic disorders in Co2FeSi alloy: the Co-Fe, Co-Si, and Fe-Si disorders. Total energy calculations show that of the three types of disorders, the Fe-Si disorder is more likely to occur. It finds that for the Co-Si disorder, additional states appear in the minority band-gap at the EF and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co-Fe and Fe-Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9 % of the Co-Fe disorder level, while that stays at 25 % of the Fe-Si disorder level.     

An Micro-Bandpasss (6.3≈7.6μm) Filter for the Multichannel Scanning Radiometer

Optical coatings are designed and produced for the multichannel scanning radiometer meteorological space instrument operating in the spectral range 6.37.6m. First the choice of substrates and layers materials is discussed. Then the substrate temperatures dependent effects of three different Te-enriched PbTe single layers on the dispersion and absorption characteristics and carrier concentration are studied. The experimental results demonstrate that the performance of the coating made using PbTe + 0.3 at. % Te material is better than that of the others. Finally, details of the spectral design and manufacture of such a filter which meets the demanding bandwidth and transparency requirements of the application are presented. This design model is based on the optical and semiconductor properties of a multilayer filter containing PbTe layer materials in combination with the dielectric dispersion of ZnSe deposited on the a Ge substrate. Comparisons between the computed spectral performance of the model and spectral measurements from manufactured coatings over a wavelength range of 6.37.6m are presented.     

Mössbauer Study of Oxygenated Iron-Phthalocyanines,a Precursor of Magnetic Storage Material

⁵⁷Fe transmission Mössbauer spectroscopy and X-ray diffractometry were used to study - and -polymorphs of iron phthalocyanines (FePc) to get information about their oxygenation in connection with controlled pyrolysis of flat layered phthalocyanines initiated by radicals at relatively low temperatures, to form acicular carbide particles encaged in carbon. Mössbauer spectroscopy and XRD revealed that the oxygenation of both - and -polymorphs of FePc was successfully achieved. New Mössbauer spectral components (doublets) appeared upon the oxygenation in both and FePc. This can be attributed to iron microenvironments containing oxygen between the layers of iron phthalocyanines.     

Approximate solution for the Klein Gordon-Schrdinger equation by the homotopy analysis method

The Homotopy analysis method is applied to obtain the approximate solution of the Klein--Gordon--Schr?dinger equation. The Homotopy analysis solutions of the Klein--Gordon--Schr?dinger equation contain an auxiliary parameter which provides a convenient way to control the convergence region and rate of the series solutions. Through errors analysis and numerical simulation, we can see the approximate solution is very close to the exact solution.     

Interaction of intense laser pulses with hydrogen atomic clusters

The interaction between intense femtosecond laser pulses and hydrogen atomic clusters is studied by a simplified Coulomb explosion model. The dependences of average proton kinetic energy on cluster size, pulse duration, laser intensity and wavelength are studied respectively. The calculated results indicate that the irradiation of a femtosecond laser of longer wavelength on hydrogen atomic clusters may be a simple, economical way to produce highly kinetic hydrogen ions. The phenomenon suggests that the irradiation of femtosecond laser of longer wavelength on deuterium atomic clusters may be easier than that of shorter wavelength to drive nuclear fusion reactions. The product of the laser intensity and the squared laser wavelength needed to make proton energy saturated as a function of the squared cluster radius is also investigated. The proton energy distribution calculated is also shown and compared with the experimental data. Our results are in agreement with the experimental results fairly well.     

一种二维不稳定流形的新算法及其应用

提出了连续时间系统二维(不)稳定流形的一种新数值算法,不但可以快速地求得流形的直观图像,而且能够准确地获取流形上各点的位置、时间、轨道距离等丰富的信息,从而有利于人们从几何上去研究系统的全局行为,如边界特征、演化过程、奇异环等等.本算法首先通过解初值问题求出均匀分布的相邻轨道,然后连接这些轨道既得流形面.Lorenz系统原点的稳定流形的计算表明本算法快速有效.此外,通过试着寻找异宿轨道,还研究了一个三维神经网络中的混沌产生机理.     

Recombination during expansion of ultracold plasma

Signals of ultracold plasma are observed by two-photon ionization of laser-cooled caesium atoms in a magneto-optical trap. Recombination of ions and electrons into Rydberg atoms during the expansion of ultracold plasma is investigated by using state-selective field ionization spectroscopy. The dependences of recombination on initial electron temperature (1--70 K) and initial ion density ($ \sim $10$^{10}$ cm$^{ - 3})$ are investigated. The measured dependence on initial ion density is $N^{1.547\pm 0.004}$ at a delay time of 5 $\mu $s. The recombination rate rapidly declines as initial electron temperature increases when delay time is increased. The distributions of Rydberg atoms on different values of principal quantum number $n$, i.e. $n=30$--60, at an initial electron temperature of 3.3 K are also investigated. The main experimental results are approximately explained by the three-body recombination theory.     

Bifurcations of a parametrically excited oscillator with strong nonlinearity

A parametrically excited oscillator with strong nonlinearity, including van der Pol and Duffing types, is studied for static bifurcations. The applicable range of the modified Lindstedt－Poincaré method is extended to 1/2 subharmonic resonance systems. The bifurcation equation of a strongly nonlinear oscillator, which is transformed into a small parameter system, is determined by the multiple scales method. On the basis of the singularity theory, the transition set and the bifurcation diagram in various regions of the parameter plane are analysed.