第一性原理研究闪锌矿结构MnSb和MnBi半金属性和磁性的稳定性

采用基于第一性原理的全势能线性缀加平面波方法对闪锌矿结构MnSb和MnBi的电子结构进行自旋极化计算.闪锌矿结构MnSb和MnBi处于晶格平衡时都是半金属性的,并且它们自旋向下电子能带带隙分别是1.32 eV和1.27 eV.闪锌矿结构MnSb和MnBi的自旋总磁矩都为4.00μB/formula,总磁矩主要来源于Mn的原子磁矩,Sb和Bi的原子磁矩对总磁矩的贡献很小而且为负值,它们具有明显的铁磁性特征.使晶体晶格在±10％的范围内发生各向同性形变,对闪锌矿结构MnSb和MnBi的电子结构进行计算.计算结果表明,当晶格各向同性形变分别为-1％～10％和-4％～10％时,闪锌矿结构MnSb和MnBi仍然保持半金属铁磁性,并且总磁矩都稳定于4.00μs/formula.     

Crystal structure and ionic conductivity of Mg-doped apatite-type lanthanum silicates La10Si6-x Mgx O27-x（x=0–0.4）

Lanthanum silicates La10Si6-xMgxO27-x(x = 0–0.4) were prepared by solid state synthesis to investigate the effect of Mg doping on crystal structure and ionic conductivity. Rietveld analysis of the powder XRD patterns reveals that Mg substitution on Si site results in significant enlargement of channel triangles, favoring oxide-ion conduction. Furthermore,an increase of Mg concentration significantly influences the linear density of interstitial oxygen, which plays an important role in ionic conductivity. The Arrhenius plots of La10Si6-xMgxO27-x(x = 0–0.4) suggest that Mg-doped samples present higher conductivity and lower activation energy than non-doped La10Si6O27, and La10Si5.8Mg0.2O26.8exhibits the highest conductivity with a value of 3.0×10-2S ·cm-1at 700?C. Such conductive behavior agrees well with the refined results.The corresponding mechanism has been discussed in this paper.     

新磺酰脲类化合物的合成、结构及构效关系研究(Ⅵ)-N-[2-(4-甲基)嘧啶基]-2-甲酸甲酯-苄基磺酰脲的晶体及分子结构

合成了标题化合物C6H4(CO2CH3)CH2SO2NHCONHC4N2H2CH3(C15H16N4O5S,Mr=364.38),用X-射线晶体衍射法测定了其晶体结构.它属单斜晶系,空间群为P21/c,a=10.220(1),b=9.938(1),c=17.246(2)A,β=106.26(2)°,V=1681.6(3)A3,Z=4,Dc=1.439Mg/m3,μ=0.227mm-1,F(000)=760.结构由直接法解出,全矩阵最小二乘法修正,最终偏离因子R=0.0498,wR=0.1327(I＞2σ(I)),独立可观测点数为3448.分子中的嘧啶磺酰脲、苯环及酯基分别形成3个独立的平面共轭体系.     

双齿配体—1,2—C_6H_4SX(X=O,S)的钴化合物~1H NMR研究

以~1H NMR谱学和磁化率对一些含邻苯二硫酚或巯基苯酚配体的钴化合物的磁性作了研究,并讨论了它们的电子结构。     

新型三维微孔砷酸铟InAsO4(H2O)2的合成及结构

首次以有机胺为结构导向剂，在水热条件下合成了微孔砷酸铟材料InAsO4-1，并对其进行了结构及性质表征。X射线单晶结构解析表明InAsO4-1分子式为InAsO4(H2O)2。晶体学数据为：Pbca,a=0.9090(4)nm,b=1.0344(4)nm,c=1.0468(4)nm,α=β=Υ=90°,V=0.9843(7)nm^3,Z=8,R=0.0480,Rw=0.1045。InAsO4-1具有三维结构，其a,b方向分别有4元环及6元环的一维孔道，结构中还含有一8^16^44^2笼，热重分析显示其结构水较稳定。     

On Localization of Relative Epimorphisms and Monomorphisms in Homotopy Theory

The purpose of this paper is to study the effect of p-localizing relative epis andmonos in HCW, the homotopy category of pointed path-connected CW-spaces. Thefollowing problems are due to Hilton and Roitberg.Problem A If f: X→Y is an epi (a weak epi,a K_0,-epi; a mono,a weak mono,     

On Localization of Relative Epimorphisms and Monomorphisms in Homotopy Theory（Ⅱ）

ＯｎＬｏｃａｌｉｚａｔｉｏｎｏｆＲｅｌａｔｉｖｅＥｐｉｍｏｒｐｈｉｓｍｓａｎｄＭｏｎｏｍｏｒｐｈｉｓｍｓｉｎＨｏｍｏｔｏｐｙＴｈｅｏｒｙ（Ⅱ）ＬｉｎＨｏｎｇ（林红）ＳｈｅｎＷｅｎｈｕａｉ（沈文淮）ＹｉＪｉａｎｘｉｎ（易建新）ＺｕｏＺａｉｓｉ（左再思）...     

(μ3-S)FeCo2(CO)7(dppfe)的合成和晶体结构

通过简单取代反应,合成了一个新的混金属簇合物(μ3-S)FeCo2(CO)7(dppfe) (2) (dppfe=Ph2PC5H4FeC5H4PPh2).利用IR,1H NMR,MS 和 X-ray单晶衍射的方法对簇合物2进行了结构表征.簇合物2的晶体属于三斜晶系,空间群为Pī.晶胞参数: a=1.132 4(15) nm, b=1.3670(17) nm, c=1.5769(2) nm,α=114.646(2)°,β=100.340(2)°,γ=100.113(3)°, V=2.0953(5) nm3.     

两个含有平行交替链的新型二氰胺配位高聚物: {Mn(dmpz)[N(CN)2]2}2和{Cu(dmpz)[N(CN)2]2}2

Two new dicyanamide coordination polymers, {Mn(dmpz)[N(CN)2]2}2 (1) and {Cu(dmpz)[N(CN)2]2}2 (2)(dmpz=3,5-dimethylpyrazole), were synthesized and characterized by single crystal X-ray diffraction analysis and IR spectroscopy. In 1 and 2 the metal ions have two different coordination modes, where one is coordinated to four dicyanamide anions and two monodentate dmpz molecules to form a slightly distorted octahedral geometry, while the other adopts octahedral geometry, surrounded by four nitrile N atoms and two amide N atoms of the dicyanamide anions. Both complexes contain two alternating chains that are parallel to each other.