The mixed-spin ternary-alloy in the form of ABpC1−p on the Bethe lattice

The AB_pC_1−p type of mixed ferromagnetic-ferrimagnetic ternary-alloy with A (spin-3/2), B (spin-1) and C (spin-5/2) ions was studied on the Bethe lattice with the odd numbered shells containing only A ions, while the even numbered shells either containing B or C ions randomly. The phase diagrams were obtained on the (R=|J_AC|/J_AB,kT_c/J_AB) and (p, kT_c/J_AB) planes for given values of p and R, respectively, with the coordination numbers z=3, 4, 5 and 6. The explicit dependence of the phase diagrams on z and each shell of the Bethe lattice having only one type of ion lead to some differences when compared with the previous works. The model presents one or two compensation temperatures for appropriate values of the system parameters.     

新型羧酸类铽(Ⅲ)三元配合物的合成与荧光性质的研究

以2-苯胺羰基苯甲酸(HAB),2-二苯胺羰基苯甲酸(HDPAB)为第一配体,咪唑并[5,6-f]邻菲罗啉(IP)为第二配体,合成出两种新型稀土铽三元配合物。通过元素分析确定了配合物的组成为Tb(HAB)3IP和Tb(HDPAB)3IP。红外光谱的分析表明HAB和HDPAB中的氧原子以及IP中的氮原子与稀土离子进行配位。紫外光谱的分析表明两种配合物中的能量传递主要来自第一配体,且配体HAB的能量传递效率大于HDPAB。通过荧光光谱研究了配合物的发光性质,结果显示两种配合物均表现出稀土离子的特征发射,当第一配体的结构发生变化时,二者的发光强度发生了明显的变化,这是由于HDPAB中的氮原子上增加一个苯环后,改变了体系中电子云的分布情况,导致π—π*跃迁吸收的能量不能有效的通过Antenna效应传递给稀土中心离子,使得配合物Tb(HDPAB)3IP的发光强度降低。     

低聚合度的交替共聚物太阳能电池的形态和性能

制备了由低聚合度的聚[2,6-(4,4-双-(2-乙基己基)-4H-环戊[2,1-b;3,4-b']双噻吩)-交替-4,7-(2,1,3-苯并噻二唑)](LDP-PCPDTBT)、[6,6]-苯基-C61-丁酸甲酯(PC61BM)和聚甲基丙烯酸甲酯(PMMA)组成的三组分共混薄膜,并通过加入溶剂添加剂(1,8-二溴辛烷,DBO)对体系进行了优化处理.研究发现,没有加入DBO时,LDP-PCPDTBT和PC61BM相在PMMA的基质中分别是无定形的和结晶的;加入DBO后,PMMA基质中LDP-PCPDTBT和PC61BM间的相分离过程得到优化,有机太阳能电池的能量转换效率相应提高了32.4%.     

Metallovesicular catalytic hydrolysis of p-nitrophenyl picolinate catalyzed by zinc(II) complexes of pyridyl ligands in vesicular solution

The hydrolysis of p-nitrophenyl picolinate (PNPP) catalyzed by the Zn(II) complexes of 6-(n-butyloxymethyl)-2-(hydroxymethyl)pyridine and 6-(n-dodecyloxymethyl)-2-(hydroxymethyl)pyridine was kinetically investigated by observation of the rates of release of p-nitrophenol in a vesicular solution at different pH values and temperatures. A 1:1 ligand:Zn²⁺ stoichiometry was found to produce the most active species based on a kinetic version of the Job plot analysis. Experimental results also showed that the complex formed from ligand 2 and Zn²⁺ exhibited a more remarkable rate acceleration effect on the hydrolysis of PNPP in vesicular solution than that formed from ligand 1 and Zn²⁺.     

Improving performance of a five-zone simulated moving bed chromatography for ternary separation by simultaneous use of partial-feeding and partial-closing of the product port in charge of collecting the intermediate-affinity solute molecules

The performance of a five-zone simulated moving bed (SMB) chromatographic process for ternary separation has been improved to a certain extent in previous researches by applying either a partial-feeding (PF) or a partial-closing of the extract-2 port (PCE(2)) to its operation. To make a further improvement, the strategy of applying both PF and PCE(2) simultaneously to the five-zone SMB operation was proposed in this study. The results from both equilibrium-theory analysis and detailed simulation proved that the proposed strategy, which was called PF-PCE(2) in this article, had the benefit of a synergy between the individual merits of PF and PCE(2) in the five-zone SMB performance. As a consequence, the PF-PCE(2) mode could surpass the PF and the PCE(2) modes by a wide margin and the standard mode by a much wider margin in the aspects of ternary-separation performance and throughput. For the separation system considered, the PF-PCE(2) mode was found to achieve more than 100% improvement, compared to the standard mode. Furthermore, such advantage of the PF-PCE(2) over all the other modes was greater as the selectivity between the intermediate-affinity and the highest-affinity components was reduced.     

Mixed-ligand ternary complexes of potentially pentadentate but functionally tridentate Schiff base chelates

The potentially pentadentate chelate 2,6-diacetylpyridine-bis(N-methyl-S-methyldithiocarbazate) (Nmedapsme) has been synthesized and structurally characterized by X-ray diffraction. Its reactions with nickel(II) salts did not lead to pentadentate coordinated ligand complexes but ternary complexes of general formula, [Ni(Nmedapsme)(nmesme)L]X·H₂O (L = Br⁻, I⁻; X = I⁻, BF₄⁻) where Nmedapsme binds as a tridentate and nmesme = N-methyl-S-methyldithiocarbazate. The related ternary nickel(II) complexes of formula, Ni(Nmedapsme)(nmetsc)Br₂ has also been prepared and characterized. X-ray crystal structures of [Ni(Nmedapsme)(nmesme)I]I·H₂O and [Ni(Nmedapsme)(nmesme)Br]BF₄·H₂O revealed that, in these complexes, the Nmedapsme ligand acts as a tridentate NNN donor while the distal S-donors are not coordinated. The bidentate (NS) ligand, nmesme coordinates to the nickel(II) ion via the amino nitrogen and the thione sulfur atoms, the sixth coordination site is occupied by an anion. In both complexes, the nickel(II) ion adopts a distorted octahedral configuration. The complex [Cu(nmesme)₂(ONO₂)]NO₃ was obtained from an unsuccessful attempt to complex copper(II) with Nmedapsme. Hydrolysis of the parent Schiff base Nmedapsme occurred during complexation. An X-ray crystallographic structure analysis shows that the complex, [Cu(nmesme)₂(ONO₂)]NO₃ has an approximately square-pyramidal geometry with the two nmesme ligands coordinated to the copper(II) ion as NS bidentate chelating agents via the amino nitrogen and thione sulfur atoms and the fifth coordination position of copper(II) is occupied by a monodentate nitrate ligand.     

Ternary system Er–Ni–In at T=870 K

Isothermal section of the Er–Ni–In system at T=870 K was constructed by means of X-ray powder diffraction and EDX-analyses. Nine ternary compounds, namely ErNi₉In₂ (YNi₉In₂-type), Er_1−1.22Ni₄In_1−0.78 (MgCu₄Sn-type), Er₁₀Ni_9.07In₂₀ (Ho₁₀Ni₉In₂₀-type), ErNi_1−0.60In_1−1.40 (ZrNiAl-type), Er₂Ni₂In (Mn₂AlB₂-type), Er₂Ni_1.78In (Mo₂FeB₂-type), Er₅Ni₂In₄ (Lu₅Ni₂In₄-type), Er₅Ni₂In (Mo₅SiB₂-type), and Er_13.53Ni_3.14In_3.33 (Lu₁₄Co₂In₃-type), exist in the Er–Ni–In system at this temperature. The substitution of Ni for In was observed for ErNi_1−0.60In_1−1.40 and In for Er in the case of related compounds ErNi₂ and ErNi₄In. Er can enter NiIn (CoSn-type) leading to including-substitution type of compound Er_0−0.12NiIn_1−0.89. Basic magnetic properties of the Er_0.04NiIn_0.97, ErNi₂, Er_0.9Ni₂In_0.1, and ErNi₄In phases were inspected. Electrical-resistivity studies were performed on the ErNiIn, ErNi_0.9In_1.1, and ErNi₄In phases.     

AuCn-/0 (n=3-8)的负离子光电能谱和密度泛函理论研究：电子结合能和几何结构的奇偶效应

本文测量了AuC_n^- (n=3-8)的光电子能谱,并且对AuC_n^-/0 (n=3-8)的结构和性质进行了理论研究. 研究发现,AuC_n^-的光电子能谱表现出明显的奇偶交替变化,AuC₃^-、AuC₅^-、AuC₇^-的光电子能谱峰明显宽于AuC₄^-、AuC₆^-、AuC₈^-的光电子能谱峰,AuC₃^-、AuC₅^-、AuC₇^-的电子垂直脱附能低于AuC₄^-、AuC₆^-、AuC₈^-的电子垂直脱附能. AuC_n^- (n=3-8)的最稳定结构是链状结构. 在中性团簇AuC_n(n=3-8)中,除了AuC$₃和AuC₅的结构轻微弯曲外,其他团簇均是直线型结构. 理论计算的∠AuCC角度,Au-C键长和Au原子的电荷分布均呈现奇偶变化,与实验观测一致.     

Insight into the structural,electronic and elastic properties of AInQ2 (A: K,Rb and Q: S,Se, Te) layered structures from first-principles calculations

First-principles calculations were performed to explore the structural, elastic and electronic properties of the ternary indium chalcogenides AInQ₂ (A: K, Rb and Q: S, Se, Te) in both monoclinic and triclinic phases. This study is carried out by using the first-principles pseudopotential plane-wave (PP–PW) method as implemented in CASTEP code. Both the generalized gradient approximation of Perdew–Burke–Ernzerhof scheme (GGA–PBE) and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional were used to treat the exchange-correlation interactions. In order to confirm the previous reports and to understand the effect of symmetry in determining the physical properties of these layered materials we have calculated the structural and the electronic properties at the equilibrium lattice constant for both the systems. The single-crystal elastic constants C_{i j} are calculated using the stress-strain approach. The elastic moduli of the polycrystalline aggregates and their related properties are obtained in the framework of Voigt–Reuss–Hill approximations. Electronic band structure indicates the semiconducting behaviour with a direct band gap at Γ–Γ. The results obtained from the (HSE06) hybrid functional are in excellent agreement with the available experimental data and computed results for the monoclinic and triclinic structures.