Synthesis,Single-crystal Structure,and Computational Studies of a Yavapaiite Structure Compound:Pb(Sb_(0.5)Fe_(0.5))(PO_4)_2

The single crystals and powder of a Yavapaiite Structure phosphate,namely,PbSb_(0.5)Fe_(0.5)(PO_4)_2,were synthesized by solid state method and characterized by X-ray single-crystal diffraction and powder diffraction.The title compound crystallizes in the monoclinic system,space group C2/c(No.15) with a = 16.716(4),b = 5.186(7),c = 8.130(2) ?,β = 114.93(6)o,Z = 4,R(I 2s(I)) = 0.0430,R indices(all data) = 0.0460,and T = 293(2) K.The title compound belongs to the Yavapaiite Structure A(Ⅱ)M(Ⅳ)(PO_4)_2 compounds,and the Sb1 atom and Fe1 atoms occupy the same site(M) and their occupancy factors are refined to be 0.5 and 0.5 having a sum occupancy factor of 1.0.Its structure consists of [M(PO)_4]_2 nn layers running parallel to the(b,c) plane built up of cornerconnected MO_6 octahedra and PO_4 tetrahedra.Additionally,the calculations of energy band structure,and density of states have been performed with the density functional theory method.The studies of computational calculation and UV experimental results show that the new compound is an indirect band-gap insulator.     

Growth of monodisperse nanospheres of MnFe_2O_4 with enhanced magnetic and optical properties

Highly dispersive nanospheres of MnFe204 are prepared by template free hydrothermal method. The nanospheres have 47.3-nm average diameter, narrow size distribution, and good crystallinity with average crystallite size about 22 nm. The reaction temperature strongly affects the morphology, and high temperature is found to be responsible for growth of uniform nanospheres. Raman spectroscopy reveals high purity of prepared nanospheres. High saturation magnetization （78.3 emu/g）, low coercivity （45 Oe, 10e = 79.5775 A.cm-1）, low remanence （5.32 emu/g）, and high anisotropy constant 2.84 × 10^4 J/m3 （10 times larger than bulk） are observed at room temperatures. The nearly snperparamagnetic behavior is ~ spin due to comparable size of nanospheres with superparamagnetic critical thameter Dcr spm The high value of Keff may be due to coupling between the pinned moment in the amorphous shell and the magnetic moment in the core of the nanospheres. The nanospheres show prominent optical absorption in the visible region, and the indirect band gap is estimated to be 0.98 eV from the transmission spectrum. The prepared Mn ferrite has potential applications in biomedicine and photocatalysis.     

磁性离子Fe掺杂钛酸钡铁电材料的结构和物性研究

采用高温固相反应法制备了铁掺杂的钛酸钡BaTi1-xFexO3(0.1O≤x≤O.60)样品,研究了其结构、铁电和磁学性质.X射线衍射谱表征了铁掺杂钛酸钡材料的结构,确定了BaTi1-xFexO3样品为四方相结构,晶体结构精修表明掺杂离子的引入使得BaTi1-xFexO3材料的晶体结构在ab面发生了扩张,而沿c轴方向收缩.X射线光电子能谱研究了材料的化学成分和表面化学价态,表明三价和四价铁离子同时存在于晶格中,并取代四价钛离子而形成了BaTi1-xFexO3结构.样品的介电温谱和磁滞回线表明BaTi1-xFexO3材料在室温下同时具有铁电性和铁磁性.随着Fe掺杂量由10;增加至60;,单个铁离子在材料中产生的磁矩由0.70μB增加到1.55μB.通过对样品磁性的分析发现,材料的铁磁性来源于铁离子和氧离子的双交换作用.     

The First Principle Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified Phenyl Benzothiophene Derivative

Using density functional theory(DFT) combined with nonequilibrium Green's function investigates the electron-transport properties of several molecular junctions based on the PBTDT-CH=NH molecule, which is modified by one to four alkyl groups forming PBTDT-(CH_2)_nCH=NH. The electronic structures of the isolated molecules(thiol-ended PBTDT-(CH2)_nCH=N) have been investigated before the electron-transport calculations are performed. The asymmetric current-voltage characteristics have been obtained for the molecular junctions. Rectifying performance of Au/S-PBTDT-CH=N-S/Au molecular junction can be regulated by introducing alkyl chain. The N3 molecular junction exhibits the best rectifying effect. Its maximum rectifying ratio is 878, which is 80 times more than that of the molecular junction based on the original N molecular junction. The current-voltage(I-V) curves of all the sandwich systems in this work are illustrated by transmission spectra and molecular projection density analysis.     

A Mixed Metal Phosphate Containing Two Types of Phosphoric Anionic Groups: Cs_2Ga_4(P_2O_7)_2(P_4O_(13))

A new mixed metal phosphate of Cs2Ga4P8O(27), which also can be written as Cs2Ga4(P2O7)2(P4O(13)), was synthesized by high temperature solid state syntheses and structurally characterized by X-ray single-crystal diffraction for the first time. The title compound crystallizes in monoclinic system with space group P21/c(No.14), and features a 3D framework which can be considered as alternating layers of {Ga2(P4O(13))}n and {Ga2(P2O7)2}n^2n- parallel to the bc plane further connected by Ga-O-P linkages, where Cs^+ cations are located in the free space between two adjacent layers to charge the valence. The Ga³⁺ cations in the compound contain two kinds of coordination models(4 and 6). Furthermore, the title compound coexists of two phospho-ric anionic groups which are non-condensed horseshoe-shaped(P4O(13)) and two(P2O7) with different symmetries. The density functional theory calculations indicate that Cs2Ga4P8O(27) is a direct band gap insulator with flat valence and dispersive conduction bands and a band gap of 4.13 eV.     

A One-dimensional Metal-organic Framework of Eu(Ⅲ) from Triazine-based Flexible Polycarboxylate and Bidentate Nitrogen Donor Ligand

A new Eu(III) complex from 2,2'-bipyridine(2,2'-bipy) and 1,3,5-triazine-2-4,6-tri(L-alanine)(H3L), {[Eu(L)(2,2'-bipy)](H2O)}n(1), has been synthesized and characterized. The X-ray structure analysis reveals that 1 is an infinite one-dimensional chain-like coordination polymer consisting of dinuclear lanthanide building blocks. The 1D chains are further assembled into a 2D supramolecular architecture through π···π interaction among chains. Crystal data for 1: Eu C22H25N8O7, triclinic, space group P1, a = 11.3965(1), b = 11.5112(6), c = 12.0404(1)?, α = 61.970(11), β = 86.698(15), γ = 65.254(12)°, V = 1247.0(2) ?3 and Z = 2. Solid-state photoluminescence property of 1 was investigated, which exhibited remarkable red luminescence emissions with high quantum yield up to 37%.