A 1D Double Stranded Chain Complex Based on Barium Ion and 1,3,5-Triazine

A new coordination compound [Ba(OBPT)2(H2O)2]·H2O was obtained at room temperature by the reaction of 4,6-bis(2-pyridyl)-1,3,5-triazin-2-ol(HOBPT) with BaCl2.It was characterized by elemental analysis,FTIR,TG analysis,powder X-ray diffraction analysis and single-crystal X-ray diffraction analysis.The complex crystallizes in the monoclinic P21/n space group,with a = 16.325(1),b = 6.7977(5),c = 24.164(2) ,β = 104.009(1),V = 2601.8(3) 3,Z =4,C26H22BaN10O5,Mr = 691.88,Dc = 1.766 g/cm3,F(000) = 1376 and μ(MoKα) = 1.587 mm-1.The final R = 0.0282 and wR = 0.0724 for 5095 observed reflections with I > 2σ(I) and R = 0.0312 and wR = 0.0744 for all data.In the complex,the barium ion is ten-coordinated with six nitrogen atoms from two ligands,two deprotonated hydroxyl oxygen atoms from another two ligands and two coordinated water molecules to form a double stranded chain.The extensive supramolecular interac-tions lead to the formation of an infinite 2D framework.     

Hydrogen Adsorption on Ti Decorating Benzene Grafted Tetrahydrido-silsequioxanes

A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using density functional theory(DFT).The hydrogen adsorption properties of this new material were investigated at the same level of theory.The results reveal that up to four hydrogen molecules(with the restrict of 18 electrons rule) can be adsorbed on each Ti atom of(TiC6H5)m-H4-mSi4O6(m = 1-4) molecular systems with the average binding energies of 0.691,0.692,0.693 and 0.695 eV for m = 1-4,respectively.The variations of HOMO- LUMO energy gaps verify that the host structures with four H2 molecules adsorbed own the best kinetics stability.The interaction mechanism of H2 molecules with the host materials mainly attributes to the well-known "kubas interactions".All the results indicate that the complex structures designed here may be used as hydrogen storage materials at ambient conditions.     

Some ergodic theorems for a parabolic Anderson model

In this paper,we study some ergodic theorems of a class of linear systems of interacting diffusions,which is a parabolic Anderson model.First,under the assumption that the transition kernel a=(a(i,j)) i,j∈s is doubly stochastic,we obtain the long-time convergence to an invariant probability measure νh starting from a bounded a-harmonic function h based on self-duality property,and then we show the convergence to the invariant probability measure νh holds for a broad class of initial distributions.Second,if(a(i,j)) i,j∈S is transient and symmetric,and the diffusion parameter c remains below a threshold,we are able to determine the set of extremal invariant probability measures with finite second moment.Finally,in the case that the transition kernel(a(i,j)) i,j∈S is doubly stochastic and satisfies Case I(see Case I in [Shiga,T.:An interacting system in population genetics.J.Math.Kyoto Univ.,20,213-242(1980)]),we show that this parabolic Anderson model locally dies out independent of the diffusion parameter c.     

Magnetization reversal within Dzyaloshinskii—Moriya interaction under on-site Coulomb interaction in BiCrO3

First-principals calculations show that magnetization reversal is accompanied by the opposite sense of rotation of the neighboring oxygen octahedra along the [1 1 1] direction which is called the antiferrodistortive displacement in BiCrO3. The coupling between magnetization and antiferrodistortive distortion is mainly caused by Dzyaloshinskii- Moriya interaction which is driven by the eg-eg states antiferromagnetic interaction in Cr-3d. A critical value of on-site Coulomb interaction prohibiting the Dzyaloshinskii-Moriya interaction and thus the magnetization reversal is found to be 1.3 eV.     

One-range addition theorems for generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine in position,momentum,and four-dimensional

The formulae are established in position,momentum,and four-dimensional spaces for the one-range addition theorems of generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine（GCTCP and GETCP HC）.These formulae are expressed in terms of one-range addition theorems of complete orthonormal sets of Ψα-exponential type orbitals（Ψ α-ETO）,α-momentum space orbitals（α-MSO）,and zα-hyperspherical harmonics（zα-HSH） introduced.The one-range addition theorems obtained can be useful in the electronic structure calculations of atoms and molecules when the GCTCP and GETCP HC in position,momentum,and four-dimensional spaces are employed.     

Influence of the Jahn—Teller distortion on magnetic ordering in TbMn1-xFexO3

The Jahn-Teller distortion plays an important role in determining the exchange interaction in rare-earth manganites.In this work we study the influence of the Jahn-Teller distortion on the magnetic structures of TbMn1-xFexO3（x = 0,0.02,0.05,0.10,and 0.20） single crystals in the basal MnO2 plane.The decrease in the quadruple splitting with the increasing Fe doping indicates the reduction of the Jahn-Teller distortion,which makes the nearest neighboring（NN） FM interaction dominant over the next nearest neighbor（NNN） AFM interaction.This alteration is favorable for the development of A-type AFM ordering instead of the spiral magnetic ordering,which collapses when x ≥ 0.05.The analysis of dielectric data indicates that the ferroelectricity is arising from the peculiar spiral magnetic ordering.     

耦合神经元模型中的混沌巡游现象及其特性分析

混沌巡游足高维非线性动力学系统中的一种新奇、复杂的动力学行为.混沌巡游是系统沿着高维混沌轨迹,不断按顺序访问不同的低维准稳定的吸引子,并在其之间反复巡游的现象.本文通过对Morris-Lecar耦合神经元模犁的研究发现:耦合非线性系统中的混沌巡游现象既可以是一种准稳态响应(具有很长的暂态混沌巡游,最后为其它稳态响应);也可以是一种稳定的、具有混沌特性的运动形式.在混沌巡游状态下,两个神经元的动力行为表现出对称性.另外,基于胞参考点映射法得到了混沌巡游附件系统稳定运动的类型和数目随着参数变化的全局特性.研究还发现混沌巡游运动的一些新的特点,即各个Lyapunov指数在混沌巡游时具有随时间的波动性,以及混沌巡游对参数及初值的极端敏感.     

饱和粘弹性土层中悬浮桩的纵向振动

基于不可压饱和粘弹性多孔介质理论和一维杆件模型,利用虚拟土桩的概念,研究了不可缮压饱和粘弹性土层中悬浮桩纵向振动的动力刚度.通过势函数解耦和三角级数解法,得到了悬浮桩纵向谐调振动的半解析解和桩头动力刚度.在此基础上通过数值计算,研究了物性参数、几何参数等对刚度的影响,结果表明:悬浮桩纵向振动的动力刚度受桩长、土的软硬程度、激振频率等的影响,对比了细长桩和短粗桩的响应差异,这些结果可为悬浮桩-土相互作用的数值分析和工程设计提供参考.     

荧光光谱法研究酸性大红3R与牛血清白蛋白的结合作用

在Tris缓冲溶液(pH 7.4)体系中,运用荧光光谱法和紫外光谱法首次研究了染料酸性大红3R(AS)与牛血清白蛋白(BSA)的相互作用,并考察了表面活性剂对体系荧光强度的影响。结果表明,酸性大红3R与牛血清白蛋白能形成基态复合物,从而导致BSA内源荧光猝灭,猝灭机理主要涉及静态猝灭和非