密度泛函理论在分子磁学中的应用2.混合桥联三核镍配合物自旋交换作用

用密度泛函理论结合对称性破损方法(DFF-BS)研究了混合桥联三核镍配合物的磁交换耦合作用．这类化合物是由三唑和异硫氰酸根桥联形成的混合桥配合物．计算表明,在标题化合物中,三唑桥传递反铁磁耦合作用,而异硫氰酸根桥传递铁磁耦合作用;并且,随着异硫氰酸根取代三唑桥的数目增加,配合物的铁磁作用增强,在一定意义上说明了混合桥磁耦合作用的加合性．Mulliken自旋布居分析表明,无论是三唑桥还是异硫氰酸根桥,它们的磁交换作用机理都是磁中心的自旋离域．分子磁轨道分析显示,对于三唑桥,在局域磁轨道之间存在着强的轨道作用,导致了反铁磁耦合;对于异硫氰酸根桥,局域磁轨道之间弱的相互作用,表现了铁磁耦合作用．对标题化合物的研究说明了DFF-BS方法可用于三核体系磁交换作用的研究．     

New Explicit Rational Solitary Wave Solutions for Discretized mKdV Lattice Equation

In this letter, we study discretized mKdV lattice equation by using a new generalized ansatz. As a result,many explicit rational exact solutions, including some new solitary wave solutions, are obtained by symbolic computation code Maple.     

折线型裂纹对SH波的动力响应

利用Fourier积分变换方法,得出了无限平面中用裂纹位错密度函数表示的单裂纹散射场．根据无穷积分的性质,把单裂纹的散射场分解为奇异部分和有界部分．利用单裂纹的散射场建立了折线裂纹在SH波作用下的Cauchy型奇异积分方程．根据折线裂纹散射场和所得的积分方程讨论了裂纹在折点处的奇性应力及折点处的奇性应力指数．利用所得的奇性应力定义了折点处的应力强度因子．对所得Cauchy型奇积分方程的数值求解,可得裂纹端点和折点处的动应力强度因子。     

离心破乳-气相色谱法测定黑米中残留抑霉唑的研究

报道了离心破乳-气相色谱法测定黑米中残留抑霉唑的方法. 考察了不同离心速率、不同离心时间的破乳效率. 试样以V(正己烷):V(乙酸乙酯)＝1:1提取, 经毛细管气相色谱柱HP-5 (30 m×0.25 mm×0.25 μm)分离, μ-ECD检测器测定. 方法检出限为1.0×10-3 mg/kg (S/N=3). 在添标水平0.05、 0.25和0.50 mg/kg时的平均回收率为92.3%～104.3%, 相对标准偏差为6.9%～9.3%. 线性范围为0.02～1.0 mg/L (r2=0.9994). 方法适合黑米中残留抑霉唑的测定.     

Symmetrical broken and nonlinear response of Weyl semimetal TaAs influenced by the topological surface states and Weyl nodes

A Weyl semimetal (WSM) features Weyl fermions in its bulk and topological surface states on surfaces, and is novel material hosting Weyl fermions, a kind of fundamental particles. The WSM was regarded as a three‐dimensional version of “graphene” under the illusion. In order to explore its promising photoelectric properties and applications in photonics and photoelectronics, here, we study the anisotropic linear and nonlinear optical responses of a WSM TaAs, which are determined by the relationship and balance between its topological surface states and Weyl nodes. We demonstrate that topological surface states which break the bulk symmetry are responsible for the anisotropy of the mobility, and the anisotropic nonlinear response shows saturable characteristic with extremely large saturable intensity. We also find that the mobility is anisotropic with the magnitude of 10⁴ cm²V⁻¹s⁻¹ at room temperature and can be accelerated by the optical field. By analyzing the symmetry, the nonlinear response is mainly contributed by the fermions close to the Weyl nodes, and is related to the Pauli's blocking of fermions, electron‐electron interaction. This work experimentally discovers the anisotropic ultrahigh mobility of WSMs in the optical field and may start the field for the applications of WSMs in photonics and photoelectronics.

     

基于数据协方差矩阵重构的MIMO声纳DOA估计

实际多输入多输出(MIMO)声纳系统由于环境或人为因素,可能出现部分阵元失效,从而导致阵列自由度减少、方位估计精度下降。本文提出了一种数据协方差矩阵重构方法,该方法基于差分阵列性质,利用正常工作阵元的协方差矩阵元素来恢复失效阵元的矩阵元素,获得满秩的数据协方差矩阵,从而恢复到全阵元MIMO声纳的阵列自由度。与已有方法相比,降低了计算复杂度。仿真及海试实验数据处理结果表明,本文所提的数据协方差矩阵重构方法能够恢复因部分阵元失效而丢失的阵列自由度,应用于方位估计中,所能分辨的最大目标数与全阵元相同。     

窄锥冰力幅值与作用周期分析

提出了窄锥结构冰力函数的两个关键参数－冰力幅值和相互作用周期的简化分析方法,得到了与模型试验相近的结果。     

利用破坏对称性的超导人造原子制备χ型四比特纠缠态

提出了利用在一维传输线共振器中的破坏对称性的超导人造原子来制备χ型四比特纠缠态的方案. 方案中所用到的Δ型三能级人造原子不同于自然的原子, 它可以产生循环跃迁. 经过适当时间的相互作用和简单的操作, 可以得到想要制备的纠缠态. 由于人造原子的激发态和光子态被绝热消除, 所以该方案对于人造原子的自发辐射和传输线共振器的衰减是鲁棒的.     

Higgs couplings in the integer-charge quark model

Colour SU(3) symmetry is broken spontaneously by the introduction of coloured Higgs scalars in the standard SU(3)×SU(2)×U(1) model, so as to make the quarks integrally charged. The resulting couplings of the Higgs bosons with the gauge bosons are worked out.     

Effect of core substituents on the intramolecular exchange interaction in N,N′‐dioxy‐2,6‐diazaadamantane biradical: DFT studies

Density‐functional theory calculations of a series of organic biradicals on the basis of the N,N′‐dioxy‐2,6‐diazaadamantane core with different substituents at carbon atoms adjacent to the nitroxyl groups have been performed by the UB3LYP/6‐311++G(2d,2p) method. Using the breaking symmetry approach, the values of the exchange interaction parameter, J, between the radical centers are calculated. It is shown that the intramolecular exchange interaction for the most part is ferromagnetic in nature, but the J parameter gradually decreases, changing its sign to antiferromagnetic interaction for the last substituent in the following sequence: CF₃(CH₃)COH > CH₂F(H)COH > CH₂OH > H > CBr₃ > CH₂F > CCl₃ > CF₃ > CH₂Br > CH₂Cl > CH₃ > C₂H₅ > C₃H₇ > i‐C₄H₉ > F > Br > OCH₃ > Cl > CH₂C₆H₅. The calculations at the UHSEH1PBE/6‐311++G(2d,2p) level with the most of substituents show nearly the same variation sequence for the J parameter. It is concluded that spin polarization effects in the diazaadamantane cage and a direct through‐space antiferromagnetic exchange interaction between the nitroxyl groups are the main mechanisms contributing to the exchange interaction parameter value in the studied series of compounds. The exchange coupling constant, J, depends on the electronic effects and geometry of the substituents, as well as on their specific interactions with the nitroxyl radical groups.