Ab initio study of Rg2I− (Rg = Ar,Kr, Xe)

The equilibrium geometries, vibrational frequencies, and dissociation energies of rare gas iodine clusters Rg₂I^?(Rg = Ar, Kr, Xe) were calculated at the Hartree–Fock (HF), second‐order Møller–Plesset (MP2), the coupled cluster method with single and double excitation and a noniterative correction for triple excitations method [CCSD(T)] levels. The title species have bent C_2v structure of about 60° angle. The electron correlation effects and relativistic effects on the geometry and stability were investigated at CCSD(T) level. Both effects stabilize title species. The calculated electron affinities are in good agreement with the experimental results available. The effect of high angular momentum functions (g and h) was studied. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

Tailoring Pore Structure and Morphologies in Covalent Organic Frameworks for Xe/Kr Capture and Separation

As a rising star among porous solid materials, covalent organic frameworks(COFs) with excellent properties including but not limit to facilely controllable structure, high porosity, and multi-chemical functionality represent significant potential for efficient ¹²⁷Xe/⁸⁵Kr capture and separation. In this study, through tuning the length of the organic ligands, two-dimensional(2D) COF mate-rials with identical connection group but different pore properties, denoted as ATFG-COF and TpPa-COF with AA-stacking model and TpBD-COF with AB-stacking model were synthesized and tested for Kr and Xe adsorption for the first time. Adsorption measurements indicate that the narrower pore apertures and higher porosity are conducive for COF materials to capture Xe and Kr. Furthermore, the Henry's constant, isosteric heat of adsorption(Q_st), and ideal adsorbed solution theory(IAST) selectivity of ATFG-COF, the pore size of which is closest to the kinetic diameter of the Xe atom(0.41 nm) among 2D COF materials, were carried out based on the single component sorption isotherms. The results illustrate that the high isosteric heat values of Xe/Kr adsorption on ATFG-COF are 25 and 16 kJ/mol at room temperature, respectively. Henry's law predicts that the selectivity factor of Xe to Kr is 6.07, consistent with the adsorption selectivity(ca. 6) calculated based on the IAST.     

基于Kr工质的离子推力器栅极PIC仿真

Kr是新型低成本离子推力器的优选工质之一。采用三维PIC粒子模拟方法对Kr等离子体在栅极系统中的输运过程进行仿真,并与Xe工质仿真结果进行对比,分析工质类型对束流分布、离子通过率、发散角损失和推力等参数特性和分布的影响。结果表明：相比于Xe工质,Kr工质条件下,屏栅上游鞘层区域更大,屏栅离子通过率略有上升;Kr+在加速栅孔轴向速度较大,径向位移小,撞击加速栅几率小,加速栅电流相对较小;Kr工质和Xe工质的发散角损失相当,但Kr工质工作电流区域更高;相比于Xe工质,相同功率条件下Kr工质的推力值约降低20%。     

XeF和KrF的热催化合成及KrF在含氟高能氧化剂NFBF合成中的应用

本文介绍了一种以氟气和惰性气体为原料合成 Kr F2 和 Xe F2 的热催化合成方法并对合成机理和条件作了简单的讨论 ,利用合成的 Kr F2 作为氟化剂合成了含氟高能氧化剂 NF4BF4,纯度约为 93%,其红外光谱和拉曼光谱基本与文献值吻合。元素分析结果表明产品 NF4BF4中含 B5.8%(mass) ,自由氟原子含量为 9.95%(mass) ,与理论值基本一致 ,此结果也间接证明了 Kr F2 质量的可靠性。粉末状的 Xe F2 经升华 -再结晶纯化后可得纯净晶体产品。     

LGP pattern design with single LED light source

We investigated optimize pattern design of a LGP for TFT-LCD with single LED. For the purpose, we introduced new concepts of pattern design most appropriate design for single light source, density adjustment design and radius adjustment design. And than compared the LGP output intensity distribution of the two cases with that of the uniform density pattern. As the result, above two types pattern design given a good result. Especially, the radius adjustment pattern design enhanced intensity uniformity definitely.     

Electron phonon interactions and superconductivity in α ′ -TTF[Pd(dmit)2]2

A simple model is developed to understand superconductivity in α ^′ -TTF[Pd(dmit)₂]₂. We include electron-intra molecular and intermolecular phonon interactions as the mechanism of superconductivity. Intramolecular vibrations included are the eight symmetric A_g modes of the Pd(dmit)₂ molecule. Intermolecular vibrations included are the longitudinal acoustic and transverse acoustic (LA and TA) modes of the Pd(dmit)₂ column. All the electron-phonon coupling constants are calculated from first principles. We find that largest el-intramolecular vibration coupling is to the A_g mode with the highest frequency (1449 cm^-1). The el-intermolecular coupling to the LA mode is found to be larger than the total el-intramolecular couplings. We also find el-(TA)phonon coupling to be at least an order of magnitude smaller than el-(LA)phonon coupling. Estimate of superconducting transition temperature is comparable to experimental result. We also provide a detailed discussion, employing the results of recent numerical calculations on two-chain Hubbard model and the specific material parameters, on the relative importance of el-ph and Coulomb-origin mechanisms of superconductivity in α ^′ -TTF[Pd(dmit)₂]₂ and TTF[Ni(dmit) ₂ ] ₂ . Received 29 March 2001 and Received in final form 7 August 2001     

钚气溶胶环境中惰性气体氪迁移过程研究

放射性气体的安全性问题是涉及反应堆运行中必需研究的重要问题.因此在钚气溶胶环境中,对钚材料裂变产生的放射性气体裂变产物,需要研究其在钚气溶胶环境中的迁移过程.对放射性惰性气体Kr87,Kr88的实验测量数据进行了具体分析.依据它们具有钚材料直接裂变和作为固体裂变产物子体两种来源这一物理特性,在不同的制样时间对Kr87/Kr88比值变化规律进行分析.确立了这两种来源的在钚气溶胶环境中的物理图像和迁移过程的物理模型,并与实验数据进行比较以验证模型的正确性. 关键词： 钚气溶胶 气体裂变产物 放射性Kr87/Kr88 迁移过程     

Electron-phonon scattering in an asymmetric double barrier resonant tunneling structure

We calculate the electron-phonon scattering rate for an asymmetric double barrier resonant tunneling structure based on dielectric continuum theory, including all phonon modes, and show that interface phonons contribute much more to the scattering rate than do bulk-like LO phonons for incident energies which are approximately within an order of magnitude of the Fermi energy. The maximum scattering rate occurs for incident electron energies near the quantum well resonance. Subband nonparabolicity has a significant influence on electron-phonon scattering in these structures. We show that the relaxation time is comparable to the dwell time of electrons in the quantum well for a typical resonant tunneling structure. Received: 23 December 1997 / Revised: 24 March 1998 / Accepted: 9 March 1998     

He,Ne,Ar,Kr和Xe原子电子的动量密度分布研究

对He,Ne,Ar,Kr和Xe原子体系中电子在动量空间的性质进行了系统的理论计算研究.采用自洽场HFR方法计算了坐标空间He,Ne,Kr和Xe原子体系单电子径向波函数,动量空间的单电子波函数由坐标空间原子体系单电子径向波函数通过运用傅立叶变换计算得到.在冲量近似条件下,进一步计算研究了这些原子的单电子动量密度分布和原子体系总的Compton轮廓.计算结果与已有的实验实验值和其他文献的理论计算结果比较表明,本文计算的结果是准确的.     

Polar oscillation and dispersion properties of quasi-confined optical phonon modes in a wurtzite GaN/AlxGa1−xN nanowire

Under the dielectric continuum model and Loudon’s uniaxial crystal model, the properties of the quasi-confined (QC) optical phonon dispersions and the electron-QC phonons coupling functions in a cylindrical wurtzite nanowire are deduced via the method of electrostatic potential expanding. Numerical computations on a GaN/Al_0.15Ga_0.85N wurtzite nanowire are performed. Results reveal that, for a definite axial wave number k_z and a certain azimuthal quantum number m, there are infinite branches of QC modes. The frequencies of these QC modes fall into two regions, i.e. a high frequency region and a low frequency region. The dispersion of the QC modes are quite apparant only when k_z and m are small. The lower-order QC modes in the higher frequency region play more important role in the electron-QC phonon interactions. Moreover, for the higher-order QC modes in the high frequency region, the electrostatic potentials “escaping” out of the well-layer material nearly could be ignored.