A separated-electron pair study of the electronic structure of the Li2O molecule

A separated pair calculation of the electronic structure of the Li₂O molecule is described. Rather extensive calculations were made of the potential surface for symmetric configurations of Li₂O using a double zeta Slater orbital basis. A linear configuration with LiO bond length of 1.71 Å is found to be most stable. The electron distribution and correlation effects are discussed.     

Gasdynamic characteristics of toroidal shock and detonation wave converging

Shock wave focusing is a fundamental problem in the shock wave research and the instantaneous impulse of high temperature and pressure generated at the focal points has been applied recently in industrial and medical researches[1]. There are several methods to create shock wave focusing, among which the more commonly-used one is to make a planar shock wave reflect from a concave surface, such as the elliptical or parabolic re- flector. Toroidal shock wave focusing has been proposed and investi…     

Centrality dependence of charged-hadron transverse-momentum spectra in d+Au collisions at sqrt[s(NN)]=200 GeV

We have measured transverse momentum distributions of charged hadrons produced in d+Au collisions at sqrt[s(NN)]=200 GeV. The spectra were obtained for transverse momenta 0.25相似文献   

高压下ZnS的电子结构和性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法，计算研究了闪锌矿结构的ZnS晶体在不同的外界压强下的电子结构. 通过分析发现，随着外界压强的增大，晶格常数和键长在不断缩小，从S原子向Zn原子转移的电荷越来越少，Zn—S键的共价性逐渐增强，Zn原子和S原子的态密度都有不同程度的变化，而且还有向低能量移动的趋势. 当外界压强达到24GPA时，ZnS从直接带隙半导体变成间接带隙半导体，而且随着压强的增大，间接带隙逐渐变小，直接带隙逐渐增大. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论     

Influence of Bi underlayer on the magnetic properties of Fe<Subscript>x</Subscript>Pt<Subscript>100-x</Subscript> (<Emphasis Type="BoldItalic">x</Emphasis> =<Emphasis Type="Bold">40</Emphasis>∼<Emphasis Type="Bold">58</Emphasis>) films

We have studied the effect of a Bi underlayer on ordering and coercivity H_c of Fe_xPt_100-x thin films (atomic content of Fe x=40∼58). We found that the Bi underlayer enhances H_c remarkably. After annealing at 400 °C for 20 min, a Bi/Fe₄₉Pt₅₁ film can realize an H_c as high as 1.07×10³ kA/m and a ratio of the remnant M_r to the saturated magnetization M_s as high as 0.93. The ordering process of FePt film was promoted by the diffusion of Bi atoms. Moreover, the Bi underlayer broadens the range of x for high H_c from 49∼55 to 43∼55. Interestingly, with Bi underlayer, the high H_c is affected by x to a less extent. PACS 75.50.Ss; 75.50.Vv; 75.60.Ej     

Enhanced Efficiency of Polymer Light-Emitting Diodes by Dispersing Dehydrated Nanotube Titanic Acid in the Hole-buffer Layer

Efficiency of polymer light-emitting diodes (PLEDs) with poly(2-methoxy-5-(2-ethyl hexyloxy)-p-phenylene vinylene) (MEH-PPV) as an emitting layer was improved if a dehydrated nanotubed titanic acid (DNTA) doped hole-buffer layer polyethylene dioxythiophene (PEDOT) was used. Photoluminescence (PL) and Raman spectra indicated a stronger interaction between DNTA and sulfur atom in thiophene of PEDOT, which suppresses the chemical interaction between vinylene of MEH-PPV and thiophene of PEDOT. The interaction decreases the defect states in an interface region to result in enhancement in device efficiency, even though the hole transporting ability of PEDOT was decreased.     

Fresnel diffraction of truncated Gaussian beam

We study the Fresnel diffraction of Gaussian beam truncated by one circular aperture, and give the general analytic expression of the Fresnel diffraction of truncated Gaussian beam denoted by Bessel functions. Then the characteristic of the axial diffraction fluctuation and the influence of the caliber of the circular aperture and the wave waist of Gaussian beam on the diffraction distributions are discussed, respectively. Through the numerical calculations, the characteristics of the transverse diffraction are presented and the relationship of the fluctuation of the transverse diffraction profile and the position of the axial point is shown. The physical origin of the fluctuation of Fresnel diffraction intensities of truncated Gaussian beam is expressed in terms of Fresnel half-zone theory. These phenomena and the conclusions are important for the measurement of the parameters of the beam and its applications.