Co-Ni合金薄膜的电化学外延及同步辐射XMCD研究

采用电化学循环伏安法在单晶GaAs(001)衬底上外延沉积了Co-Ni二元合金薄膜. 扫描电子显微镜观察结果显示, 薄膜厚度约180 nm, 其表面由约40 nm大小的颗粒组成. 用X射线荧光法确定了薄膜的组分为Co66Ni34, XRD确定了其为面心立方结构. 用同步辐射圆偏振软X射线分别测量了样品中Co和Ni的吸收谱(XAS), 从而得到X射线磁性圆二色(XMCD)谱, 通过加和定则分别计算出了合金中Co和Ni的轨道磁矩和自旋磁矩, 与纯的Co和Ni样品相比, 它们都有不同程度的增加.     

基于三维分子描述符的埃坡霉素类衍生物抗癌活性预测

为预测埃坡霉素类衍生物的抗癌活性, 定义了一套表征分子形状的描述符, 即K阶形状参数, 并计算了67个表征分子的电子、拓扑和几何结构的分子描述符. 描述符经遗传算法筛选, 用于建立基于支持向量学习机(SVM)的抗癌活性分类模型; 用留一法和5重交叉验证法对SVM模型参数进行了优化. 结果表明模型具有较高的预测性且两种方法得到相近结果, 交叉验证的预测正确率达80.6%; 经筛选后的描述符有30个, 其中含有5个K阶形状参数, 这些描述符对埃坡霉素类衍生物的抗癌活性的模型建立具有比较重要的作用.     

Synthesis and characterization of Ru(III), Rh(III), Pt(IV) and Ir(III) thiosemicarbazone complexes

Ru(III), Rh(III), Pt(IV) and Ir(III) complexes of 2-furfural thiosemicarbazone as ligand have been synthesised. These complexes have the composition [M(ligand)₂X₂]X (M = Ru(III) Rh(III) and Ir(III) X = Cl and Br) and [Pt(ligand)₂ X₂] X₂ (X = Cl, Br and 1/2SO₄). The deprotonated ligand forms the complexes of the formulae M(ligand-H)₃ and Pt(ligand-H)₃Cl. All these complexes have been characterized by elemental analysis, magnetic measurements, electronic and infrared spectral studies. All the complexes are six-coordinate octahedral.     

Spectral and photophysical properties of intramolecular charge transfer fluorescence probe: 4'-dimethylamino-2,5-dihydroxychalcone

The spectral and photophysical properties of a new intramolecular charge transfer (ICT) probe, namely 4′-dimethylamino-2,5-dihydroxychalcone (DMADHC) were studied in different solvents by using steady-state absorption and emission spectroscopy. Whereas the absorption spectrum undergoes minor change with increasing polarity of the solvents, the fluorescence spectrum experiences a distinct bathochromic shift in the band position and the fluorescence quantum yield increases reaching a maximum before decrease with increasing the solvent polarity. The magnitude of change in the dipole moment was calculated based on the Lippert–Mataga equation. These results give the evidence about the intramolecular charge transfer character in the emitting singlet state of this compound.     

Chemical bonding and electronic structure of LaMnO<Subscript>3</Subscript> and La<Subscript>0.75</Subscript>MnO<Subscript>3</Subscript> orthorhombic crystals

The electronic structure of the LaMnO₃ orthorhombic crystal of a stoichiometric composition and of La_0.75MnO₃ crystals with a La vacancy in the unit cell is calculated in the LSDA+U approximation of density functional theory. The calculations showed that LaMnO₃ is an insulator with a forbidden gap of 0.5 eV and with antiferromagnetic ordering of magnetic moments. The magnetic moment on the manganese ions is 3.78 BM. The La atom has ionic bonds in the lattice, while the bond between oxygen and manganese is covalent. After lanthanum has been removed, geometry optimization of the unit cell leads to La_0.75MnO₃ stable structures. In one of the structures, which is lower in energy, the states of manganese may be attributed to Mn⁴⁺ ions. In both structures with removed lanthanum, the oxygen ions have reduced effective charge, so that one can speak about O^? ions appearing along with O^2? in the structure. The oxygen, as well as lanthanum and manganese, ions are nonequivalent in these structures; their nonequivalence is primarily reflected by the local densities of states. This leads to charge and magnetic nonequivalence of ions. In La_0.75MnO₃ crystals, the degree of bond covalence between manganese and oxygen decreases.     

双铜簇合物的EPR谱、磁性与电子结构研究

本文报导了77K及室温下新合成的双铜簇合物(DMF)₂]·4DMF的EPR及磁性测定结果。所得到的三套EPR谱与磁矩以及S_cc-EHMO量化计算结果综合分析,确认两套谱归属于铜离子上的未配对电子,另一套归属于簇合物三重态电子。固态时顺磁性主要是三重态的贡献,溶液时主要来自铜离子。 该簇合物的电子结构特点:双铜之间有微弱作用。双铜与桥基、端基成键后的剩余价态很少,铜离子上的电子自旋浓度约为单铜化合物的3%,因此铜离子的两套EPR谱强度相当弱。分子轨道前沿的能级接近简并,轨道上的电子形成热激发三重态,造成一套三重态EPR谱。因此,可认为该化合物是一种新型自身磁稀释的三重态双铜簇合物。     

马氏调制费率复合Poisson-Geometric风险模型的预警区问题

考虑了一类具有马氏调制费率的复合Poisson-Geometric过程风险模型,充分利用盈余过程的强马氏性,得到第一个预警区的一个条件矩母函数所满足的微积分方程,并进一步在两状态情形下,当理赔额的分布为指数分布时得到了第一个预警区的一个条件矩母函数的具体表达式以解释结果.需要特别指出的是,所研究模型的盈余过程不具有平稳增量性,只能充分运用盈余过程的强马氏性,研究了一类具有马氏调制费率的复合Poisson-Geometric过程风险模型的预警区问题,丰富了保险公司对预警区问题的研究,对保险公司考虑财务预警系统以及保险监管部门设计某些监管指标系统具有一定的参考指导价值.     

On the effects on a Landau-type system for an atom with no permanent electric dipole moment due to a Coulomb-type potential

We analyse the bound states for a Landau-type system for an atom with no permanent electric dipole moment subject to a Coulomb-type potential. By comparing the energy levels for bound states of the system with the Landau quantization for an atom with no permanent electric dipole moment (Furtado et al., 2006), we show that the energy levels of the Landau-type system are modified, where the degeneracy of the energy levels is broken. Another quantum effect investigated is a dependence of the angular frequency of the system on the quantum numbers associated with the radial modes and the angular momentum. As examples, we obtain the angular frequency and the energy levels associated with the ground state and the first excited state of the system.     

平均场加邻近轨道对力模型描述N=94同中异质素性质

利用严格可解的Nilsson平均场加邻近轨道对力模型,在区分质子和中子情况下,研究了大形变核的性质,主要计算了中子数为N=94的同中异质素的结合能、奇偶能差和转动惯量,并与相应的实验值进行了系统比较,结果表明此模型可以合理描述这些性质,正确反映原子核奇偶性质的变化规律。然后以偶偶核160Dy为例,研究了基态中各角动量J=0,1,...,12价核子对的占有率。结果表明,偶角动量占有率远高于奇角动量占有率,其中S,D,G价核子对各组份在基态波函数中是主要的。The Nilsson mean-field plus the nearest orbit pairing model for deformed nuclei is applied to investigate systematically the properties of the N=94 nuclei,employing both proton-proton and neutron-neutron pairing interactions.The binding energies,even-odd mass differences,moments of inertia are calculated and compared with the corresponding experimental data.The results show that this model can reasonably describe these properties.Further,the ground-state occupation probabilities of valence nucleon pairs with angular momentum J=0,1,...,12 for even-even 160Dy are calculated,and the results show that it is much higher for the even angular momenta than the odd angular momenta,and the S,D,G components in the ground-state wave function are dominant.