Mn2+、N2-共掺杂Zn2GeO4晶体电子结构和光学性质的研究

采用基于密度泛函理论的平面波超软赝势方法对本征Zn2GeO4，Mn2+掺杂Zn2GeO4，Mn2+/N2-共掺杂Zn2GeO4超晶胞进行了几何结构优化，计算了掺杂前后体系的晶格常数、能带结构、态密度和光学性质。结果表明，Mn离子掺入后，Mn离子3d轨道与O离子2p轨道之间有强烈的轨道杂化效应，掺杂系统不稳定，而Mn/N离子共掺后，Mn离子和N离子之间的吸引作用克服了Mn离子之间的排斥作用，能够明显地提高掺杂浓度和体系的稳定性。光学性质计算结果表明，Mn离子与N离子共掺杂能改善Zn2GeO4电子在低能区的光学跃迁特性，增强电子在可见光区的光学跃迁；吸收谱计算结果显示，Mn离子与N离子掺入后体系对低频电磁波吸收增加。     

Photocatalysis in Supramolecular Fluorescent Metallacycles and Metallacages

The utilization of photocatalytic techniques for achieving light-to-fuel conversion is a promising way to ease the shortage of energy and degradation of the ecological environment. Fluorescent metallacycles and metallacages have drawn considerable attention and have been used in widespread fields due to easy preparation and their abundant functionality including photocatalysis. This review covers recent advances in photocatalysis in discrete supramolecular fluorescent metallacycles and metallacages. The developments in the utilization of the metallacycles skeletons and the effect of fluorescence-resonance energy transfer for photocatalysis are discussed. Furthermore, the use of the ligands decorated by organic chromophores or redox metal sites in metallacages as photocatalysts and their ability to encapsulate appropriate catalytic cofactors for photocatalysis are summarized. For the sake of brevity, macrocycles and cages with inorganic coordination complexes such as ruthenium complexes and iridium complexes are not included in this minireview.     

Excitation management of (2+1)-dimensional breathers for a coupled partially nonlocal nonlinear Schrödinger equation with variable coefficients

Nonlinear Dynamics - The Akhmediev-breather and Ma-breather solutions of a (2+1)-dimensional variable-coefficient coupled partially nonlocal nonlinear Schrödinger equation with non-localized...     

Synthesis,Crystal Structure,and Magnetic Properties of a New Dinuclear Iron Complex with Schiff Base Ligand

A new dinuclear iron(Ⅲ) complex has been synthesized and structurally characterized by X-ray crystallography: [FeⅢ2(L)(C6H5COO)(SO4)(CH3OH)2]·CH3CN·CH3OH(1, H3 L = N,N'-bis(salicylidene)-1,3-diamino-2-propanol). Complex 1 belongs to orthorhombic space group Pna21 with a = 11.4400(8), b = 22.9705(2), c = 12.5712(9) , V = 3303.5(4) 3, Z = 4, F(000) = 1576, Dc = 1.531 g·cm–3, Mr = 761.36, μ = 1.007 mm–1, S = 1.014, the final R = 0.0505 and wR = 0.1018. The crystal packing is stabilized by intermolecular O–H···O hydrogen bonds, forming an extended one-dimensional chain structure. The temperature dependence of magnetic susceptibility measurement shows that antiferromagnetic interaction is propagated between the metal centers. Fit as dinuclear arrangement gave parameters of J = 19.7 cm-1, g = 1.89 and R2 = 0.9999.     

Diverse excitations of two-component rogue waves for a nonautonomous coupled partially nonlocal nonlinear Schrödinger model under a parabolic potential

Nonlinear Dynamics - Vector similar structures for solutions with similar expressions of nonlinear models are paid attention in the previous literature. However, the demand of different localized...     

折射率正负梯度交替表面的研究

利用不均匀材料提出了一种折射率正负梯度交替表面, 并利用几何光学法和电磁场数值仿真方法对其机理进行了研究与验证, 发现其可以操控电磁波的传播: 在一定的参数下, 其可以将空间中的入射电磁波一直束缚在介质中, 或在介质中传播一定距离后再实现电磁波的释放; 同时该结构具有宽带、极化无关等特性. 利用该结构可引导能流, 减小后向散射截面, 可用作隐身表面.     

基于竞争配位的Ca2+特异性响应1H/19F磁共振成像分子探针

合成了一种含~(19)F的Mn~(2+)配合物3,12-二(2-氧代-2-((2,2,2-三氟乙基)氨基)乙基)-6,9-二氧杂-3,12-二氮杂十四烷酸锰(Ⅱ)(Mn(Ⅱ)-L,1),可实现对Ca~(2+)特异响应的~1H/~(19)F磁共振成像分析。~(19)F核在近距离的顺磁性Mn~(2+)影响下产生了顺磁弛豫增强作用,使~(19)F的横向弛豫时间T_2急剧缩短而磁共振信号锐减。当有Ca~(2+)存在时,与配体L的竞争配位使得~(19)F远离Mn~(2+)离子,从而~(19)F磁共振信号得到恢复。同时,由于Mn~(2+)离子从配合态变为游离态,水配位数增加使得其对~1H的纵向弛豫时间T_1弛豫性能增加,从而~1H磁共振成像信号也增强。相关实验的结果证实了该配合物是一种能对Ca~(2+)特异性响应的~1H/~(19)F磁共振成像探针。