第一性原理研究half-Heusler合金CoVTe和FeVTe半金属性及磁性的稳定性

本文构建了half-Heusler合金CoVTe和FeVTe.运用基于第一性原理的全势能线性缀加平面波方法,计算half-Heusler合金CoVTe和FeVTe的电子结构.电子结构的自旋极化计算结果表明,合金CoVTe和FeVTe具有半金属性,它们的半金属隙分别为0.21 eV和0.20 eV.磁性计算结果显示,合金CoVTe和FeVTe的晶胞总磁矩分别为2.00μ_B和1.00μ_B;合金晶胞中过渡金属V具有较强的原子磁矩,Te的原子磁矩较弱,而且为负值.使合金晶格均匀形变△a/a_0在±7%的范围内变化,分别计算CoVTe和FeVTe的电子结构.计算结果表明,晶格均匀形变△a/a_0分别为-7%—+7%和-4.8%—+7%时,合金CoVTe和FeVTe仍然保持半金属性,并且晶胞总磁矩分别稳定于2.00μ_B和1.00μ_B.     

第一性原理研究half-Heusler合金VLiBi和CrLiBi的半金属铁磁性

构建只含有一种过渡金属元素的half-Heusler合金VLiBi和CrLiBi.采用第一性原理的全势能线性缀加平面波方法计算half-Heusler合金VLiBi和CrLiBi的电子结构.计算结果表明,VLiBi和CrLiBi是半金属性铁磁体,它们的半金属隙分别是0.25 eV和0.46 eV,晶胞总磁矩分别为3.00 μ_B和4.00 μ_B.磁性计算结果显示,晶胞总磁矩主要来源于V和Cr的原子磁矩,Li和Bi的原子磁矩较弱,而且Bi的原子磁矩为负值.利用平均场近似方法计算合金的居里温度T_C,VLiBi和CrLiBi的居里温度（T_C）的估算值分别为1401 K和1551 K.使晶格常数在±10%的范围内变化,分别计算VLiBi和CrLiBi的电子结构.计算研究表明,晶格常数在-5.6%–10%和-6.9%–10%的范围内变化时VLiBi和CrLiBi仍具有半金属性,并且晶胞总磁矩稳定于3.00 μ_B和4.00 μ_B.采用局域密度近似（LDA）+U（电子库仑相互作用项）的方法计算VLiBi和CrLiBi的电子结构,当U的取值增大到5 eV时VLiBi和CrLiBi仍保持半金属性.此外,采用考虑自旋-轨道耦合（spin-orbit coupling,SOC）效应的广义梯度近似（GGA）+SOC方法计算VLiBi和CrLiBi的电子结构,计算结果显示有微弱的自旋向下能带穿过费米能级,此时VLiBi和CrLiBi在费米面处的自旋极化率分别为98.8%和94.3%,它们的晶胞总磁矩分别为3.03 μ_B和4.04 μ_B.VLiBi的半金属性几乎不受SOC效应的影响,而CrLiBi在费米面处仍有较高的自旋极化率.     

第一性原理研究semi-Heusler合金CoCrTe和CoCrSb的半金属性和磁性

采用第一性原理的全势能线性缀加平面波方法,对semi-Heusler合金CoCrTe和CoCrSb的电子结构进行自旋极化计算.CoCrTe和CoCrSb处于平衡晶格常数时是半金属性铁磁体,其半金属隙分别为0.28和0.22 eV,晶胞总磁矩为3.00μB和2.00μB.CoCrTe和CoCrSb的晶胞总磁矩主要来自于Cr原子磁矩.Co,Te和Sb的原子磁矩较小,它们的磁矩方向与Cr原子的磁矩方向相反.使晶格常数在±13%的范围内变化(相对于平衡晶格常数),并计算CoCrTe和CoCrSb的电子结构.计算研究表明,CoCrTe和CoCrSb的晶格常数变化分别在-11.4%—9.0%和-11.2%—2.0%时仍具有半金属性,并且它们晶胞总磁矩稳定于3.00μB和2.00μB.     

第一性原理研究闪锌矿结构CrSe和CrAs半金属铁磁性的稳定性

运用第一性原理的全势能线性缀加平面波方法对闪锌矿结构CrSe和CrAs的电子结构进行自旋极化计算。闪锌矿结构CrSe和CrAs处于晶格平衡时都具有半金属性,它们自旋向下的电子能带带隙分别为3.38eV 和1. 79eV,同时,它们的自旋总磁矩分别为4.00和3.00μB/formula。自旋总磁矩主要来源于Cr的原子磁矩,Se和As的原子磁矩对总磁矩的贡献很小而且为负值,因而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CrSe和CrAs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-4 % ~ 10 %和-2 % ~10 %时,闪锌矿结构CrSe和CrAs仍然保持半金属铁磁性,并且总磁矩都稳定于4.00和3.00μB/formula.     

第一性原理研究闪锌矿结构CrSe和CrAs半金属铁磁性的稳定性

运用第一性原理的全势能线性缀加平面波方法对闪锌矿结构CrSe和CrAs的电子结构进行自旋极化计算.闪锌矿结构CrSe和CrAs处于晶格平衡时都具有半金属性,它们自旋向下的电子能带带隙分别为3.38 eV和1.79 eV,同时,它们的自旋总磁矩分别为4.00和3.00μ_B/formula.自旋总磁矩主要来源于Cr的原子磁矩,Se和As的原子磁矩对总磁矩的贡献很小而且为负值,因而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CrSe和CrAs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-4%～10%和-2%～10%时,闪锌矿结构CrSe和CrAs仍然保持半金属铁磁性,并且总磁矩都稳定于4.00和3.00μ_B/formula.     

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.     

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1.32eV 和1.27eV。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4.00μB/formula.     

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1.32eV 和1.27eV。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4.00μB/formula.     

晶格各向同性应变对闪锌矿结构CrS和CrSe的半金属性和磁性的影响

采用基于密度泛函理论的全势能线性缀加平面波方法,对闪锌矿结构CrS和CrSe的电子结构进行自旋极化计算.闪锌矿相CrS和CrSe处于平衡晶格常数时为半金属性,它们的分子自旋磁矩都为4.00μ_B. 使晶体相对于平衡晶格在±10%的范围内发生各向同性应变,并计算闪锌矿相CrS和CrSe的电子结构.计算结果表明,闪锌矿相CrS和CrSe相对于平衡晶格的各向同性应变分别为-1%–10%和-4%–10%时仍然保持半金属铁磁性,并且分子总磁矩都稳定于4.00μ_B. 关键词： 各向同性应变 电子结构 半金属性 磁性     

密度泛函理论研究闪锌矿结构CrTe和VTe半金属铁磁性的稳定性

采用基于密度泛函理论的全势能线性缀加平面波方法对闪锌矿结构CrTe和VTe的电子结构进行自旋极化计算.闪锌矿相CrTe和VTe处于平衡晶格常数时都是半金属性的,它们自旋向下子能带的带隙分别是2.82 eV和2.70 eV,半金属隙分别是0.89 eV和0.33 eV.使晶体相对于平衡晶格在±10%的范围内发生各向同性形变,对闪锌矿相CrTe和VTe的电子结构进行计算,计算结果表明相对于平衡晶格的各向同性形变分别为-6%～10%和-3%～10%时它们仍然具有半金属性质;与此同时,在以上相同的形变范围内闪锌矿相CrTe和VTe的总磁矩分别稳定于4.00μB/formula和3.00μs/formula.在晶体相对于平衡晶格发生各向同性形变分别为-6%～10%和-3%～10%时,闪锌矿相CrTe和VTe能保持半金属铁磁性.     

Geometry and Elasticity of Strips and Flowers

We solve several problems that involve imposing metrics on surfaces. The problem of a strip with a linear metric gradient is formulated in terms of a Lagrangian similar to those used for spin systems. We are able to show that the low energy state of long strips is a twisted helical state like a telephone cord. We then extend the techniques used in this solution to two–dimensional sheets with more general metrics. We find evolution equations and show that when they are not singular, a surface is determined by knowledge of its metric, and the shape of the surface along one line. Finally, we provide numerical evidence by minimizing a suitable energy functional that once these evolution equations become singular, either the surface is not differentiable, or else the metric deviates from the target metric.     

Polarity of the Medium and Quenching of Fluorescence of Caratenoids and Phthalimides

The relation for the dependence of the rate of radiationless energy conversion of the S ₁ state k _q on the polarity of the medium, obtained previously by the author, has been used to interpret the known literature data on the lifetime of the S ₁ state of solutions of some caratenoids and phthalimides. It has been shown that in alcohols and water (normal and deuterated ones) the fluorescence quenching of 4-amino-, 4-methylamino-, and 4-dimethylamino-N-methylphthalimides (4AMP, 4MAMP, and 4DMAMP) as well as of peridinine in alcohols is due to H-bond formation. It has been established that a twofold increase in the number of amine atoms of hydrogen on passing from 4MAMP to 4AMP, as well as deuteration of solvents in the case of 4DMAMP, is followed by a decrease in k _q by a factor of 1.6 and 1.75, respectively. The mechanism of quenching in complexes formed with solvent molecules by means of the H-bond is discussed. It has been concluded that the quenching of fluorescence of phthalimides in such complexes is mainly due to the intersystem crossing initiated by the oscillations of the protons or deuterons of the H-bonds.     

单链核糖体失活蛋白的Raman和红外光谱

我们测定了两种单链核糖体失活蛋白(肥皂草素和天花粉蛋白)的FTIR和FTRaman光谱。利用FTIR光谱酰胺Ⅲ区域对蛋白质的二级结构进行定量分析,计算了各种二级结构的含量。从肥皂草素和天花粉蛋白的二级结构分析可见,二者在结构上具有某种相似性,为二者功能上的相似性提供了依据。     

Infrared Spectra and Configuration of Anion Radical and Dianion of Benzil and Benzil-18o

Abstract

Infrared spectra of the products of one- and two -step reduction of both benzil and benzil-¹⁸0 have been investigated in dimethylsulfoxide-d₆ and tetrahydrofurane solutions. Anion-radicals have been obtained by electrochemical reduction of benzil and benzil-¹⁸0; dinegative ions have been prepared by reduction of the same ketones with potassium mirror in vacuo. The band assignment has been performed using the group vibrational concept and isotopic shift data. The previous assignment of the C[dbnd]O stretching band of benzil anion-radical-has been discussed and corrected. Two bands in the infrared spectra of benzil dianion have been found to be sensitive upon ¹⁸0 isotope labelling. This result certifies the presence of cis-configuration of benzil dianion in the investigated solutions. A decrease of ca. 290 cm-¹ has been found for vC[dbnd]O after the transformation of the neutral benzil into an anion-radical. Conversion of benzil anion-radical into dianion has been accompanied by an additional vC[dbnd]O downward shift of 105 cm^?1     

Equation of state and thermal expansivity of LiF and NaF

The high-pressure and high-temperature behaviors of LiF and NaF have been studied up to 37 GPa and 1000 K. No phase transformations have been observed for LiF up to the maximum pressure reached. The B1 to B2 transition of NaF at room temperature was observed at ～28 GPa, this transition pressure decreases with temperature. Unit-cell volumes of LiF and NaF B1 phase measured at various pressures and temperatures were fitted using a P–V–T Birch–Murnaghan equation of state. For LiF, the determined parameters are: α₀ = 1.05 (3)×10^?4 K^?1, dK/dT = ?0.025 (2) GPa/K, V ₀ = 65.7 (1) Å³, K ₀ = 73 (2) GPa, and K′ = 3.9 (2). For NaF, α₀ = 1.34 (4)×10^?4 K^?1, dK/dT = ?0.020 (1) GPa/K, V ₀ = 100.2 (2) Å³, K ₀ = 46 (1) GPa, and K′ = 4.5 (1).     

受控核聚变两大途径的对比与结合

目前人们探索受控核聚变主要是从两个方向着手：磁约束受控核聚变和惯性约束受控核聚变，但目前还无法判定到底哪一种途径更为可取，文章首先对这两种途径进行对比，指出各自的特点和困难，在此基础上提出了一种结构相对简单，成本相对较低的三轴六极磁镜系统设想，希望能将磁约束和惯性约束和惯性约束结合起来，以实现受控核聚变反应。     

黑克、布劳、及伯曼-温采尔代数的诱导及分导系数和量子经典李代数的耦合与重新耦合系数

本文总结了计算黑克、布劳、及伯曼 温采尔代数在各种工数链下诱导及分导系数的线性方程方法(LEM)。特别强调了关于A,B,C,D型李代数及其量子情形与其中心代数之间的舒尔 魏尔 布劳双关性关系。这一关系使我们能够利用相应中心代数的诱导及分导系数计算出经典李代数及其量子情形的耦合与重新耦合系数。讨论了从该方法得到B,C,D型李代数不可约表示克罗内克积分解的应用。基于LEM还得到了处理对应于置换群CG系列问题的黑克代数张量积的方法。     

Geometry and scaling laws of excursion and iso-sets of enstrophy and dissipation in isotropic turbulence

Motivated by interest in the geometry of high intensity events of turbulent flows, we examine the spatial correlation functions of sets where turbulent events are particularly intense. These sets are defined using indicator functions on excursion and iso-value sets. Their geometric scaling properties are analysed by examining possible power-law decay of their radial correlation function. We apply the analysis to enstrophy, dissipation and velocity gradient invariants Q and R and their joint spatial distributions, using data from a direct numerical simulation of isotropic turbulence at Re_λ ≈ 430. While no fractal scaling is found in the inertial range using box-counting in the finite Reynolds number flow considered here, power-law scaling in the inertial range is found in the radial correlation functions. Thus, a geometric characterisation in terms of these sets’ correlation dimension is possible. Strong dependence on the enstrophy and dissipation threshold is found, consistent with multifractal behaviour. Nevertheless, the lack of scaling of the box-counting analysis precludes direct quantitative comparisons with earlier work based on multifractal formalism. Surprising trends, such as a lower correlation dimension for strong dissipation events compared to strong enstrophy events, are observed and interpreted in terms of spatial coherence of vortices in the flow.     

酸碱染料离子的缔合及等色化

本文阐述了等色染料离子对形成的实验方法,等色染料离子对的缔全机理及其形式,用吸收光谱的能级图,从电子理论角度论述了等色染料离子对的缔合效应等色化,溶剂效应等以化机理。列表示出等色染料离子对的高灵敏度,从而证明了等色染料离子对的萃取光度,浮选光度及萃取荧光光度法是高灵敏度和超灵敏度的新体系,为金属痕量和超痕量分析开辟了更为宽广的前景。     

Kinetics and mechanism of the reaction of alkoxymethylidene malonate and malononitrile with hydrazines and anilines

The kinetics and mechanism of the nucleophilic vinylic substitution of dialkyl (alkoxymethylidene)malonates (alkyl: methyl, ethyl) and (ethoxymethylidene)malononitrile with substituted hydrazines and anilines R¹–NH₂ (R¹: (CH₃)₂N, CH₃NH, NH₂, C₆H₅NH, CH₃CONH, 4‐CH₃C₆H₄SO₂NH, 3‐ and 4‐X‐C₆H₄; X: H, 4‐Br, 4‐CH₃, 4‐CH₃O, 3‐Cl) were studied at 25 °C in methanol. It was found that the reactions with all hydrazines (the only exception was the reaction of (ethoxymethylidene)malononitrile with N,N‐dimethylhydrazine) showed overall second‐order kinetics and k_obs were linearly dependent on the hydrazine concentration which is consistent with the rate‐limiting attack of the hydrazine on the double bond of the substrate. Corresponding Brønsted plots are linear (without deviating N‐methyl and N,N‐dimethylhydrazine), and their slopes (β_Nuc) gradually increase from 0.59 to 0.71 which reflects gradually increasing order of the C–N bond formed in the transition state. The deviation of both methylated hydrazines is probably caused by the different site of nucleophilicity/basicity in these compounds (tertiary/secondary vs. primary nitrogen). A somewhat different situation was observed with the anilines (and once with N,N‐dimethylhydrazine) where parabolic dependences of the kinetics gradually changing to linear dependences as the concentration of nucleophile/base increases. The second‐order term in the nucleophile indicates the presence of a steady‐state intermediate ‐ most probably T^±. Brønsted and Hammett plots gave β_Nuc = 1.08 and ρ = ?3.7 which is consistent with a late transition state whose structure resembles T^±. Copyright © 2013 John Wiley & Sons, Ltd.