On the crystal structure and magnetic properties of MnNiGe

MnNiGe has been studied by X-ray and neutron diffraction to elucidate its structural and magnetic properties. The structure at room temperature is of the orthorhombic TiNiSi type, but transforms on heating above 528 K to the hexagonal ordered Ni₂In type. Below 356 K a spiral magnetic structure with propagation vector τ = 0.228 × 2πa^* is found. At 260 K an abrupt change in the intensity of the satellite reflections with no change in the propagation vector is attributed to the formation of a double spiral structure. Discrepancies between these findings and the results of previous measurements are attributed to differences in sample preparation.     

Local magnetic susceptibility of the positive muon in the quasi-one-dimensional S=1/2 antiferromagnet dichlorobis (pyridine) copper (II)

We report muon spin rotation measurements of the local magnetic susceptibility around a positive muon in the paramagnetic state of the quasi-one-dimensional spin 1/2 antiferromagnet dichlorobis (pyridine) copper (II). Signals from three distinct sites are resolved and have a temperature dependent frequency shift which is significantly different than the magnetic susceptibility. This difference is attributed to a muon induced perturbation of the spin 1/2 chain. The obtained frequency shifts are compared with transfer matrix density-matrix renormalization-group numerical simulations.     

The electronic structure of cobalt(II) phthalocyanine adsorbed on Ag(111)

The electronic states of submonolayers and multilayers of cobalt(II) phthalocyanine (CoPc) adsorbed on Ag(111) were examined with photoelectron spectroscopy to obtain insight into the details of the substrate–adsorbate interaction. UV photoelectron spectroscopy (UPS) reveals the presence of two interaction-related valence states in the direct vicinity of the Fermi edge, in agreement with previous DFT calculations. X-ray photoelectron spectra indicate that the substrate–adsorbate interaction results in transfer of electron density from the substrate to the Co(II) ion. Substantial changes in the Co 2p multiplet structure, a spectral pattern induced by the open-shell character of the central Co(II) ion, indicate a complete quenching of the molecular spin. While pristine CoPc molecules are paramagnetic with S = 1/2, molecules in direct contact to the Ag(111) substrate appear to be in a diamagnetic state.     

A new interpretation of the magnetic properties and electronic structure of manganese (II) phthalocyanine

The magnetic data (T) and (T) of the Mn(II) phthalocyanine have been fitted by assuming the existence of a Heisenberg exchange interaction between the Mn cations. From our model it has been possible to explain the electronic structure of the Mn cations and the high value of the anisotropy magnetic field.     

Magnetic and crystal structure of copper(II) fluoride

A powder sample of the monoclinic, weak ferromagnet CuF₂ was investigated by neutron diffraction. Using the profile method, the crystal structure was refined and the spin configuration determined. The layer type structure with planar quadratic fluorine coordination of Cu²⁺ (3d⁹) and the magnetic structure are remarkably similar to those of AgF₂. The spin configuration is however different from the magnetic structures of other 3d-fluorides; the magnetic unit cell is doubled with respect to the chemical cell (a_m = 2a, P2₁/c). The ordered magnetic saturation moment corresponds to quenched orbital momentum.     

Change in domain structure of a cobalt crystal in a magnetic field

The domain structure of a cobalt crystal in the plane parallel to the hexagonal axis was observed by the powder figure method. The magnetization process was studied in fields variously oriented with respect to the [0001] axis. Several peculiarities of domain structure behavior which confirm existing theoretical concepts were found.     

Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method was applied to study the compound of Cutp(OH₂)₂. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction arising from the bridging water molecule. The spin magnetic moment 1.0μ_B per molecule mainly comes from the Cu ion with little contribution from O, C anion.     

Synthesis,crystal structure,spectroscopic characterization and optical properties of bis(4-acetylanilinium) tetrachlorocobalt (II)

The chemical preparation, crystal structure, spectroscopic investigations and optical features are given for a novel organic–inorganic hybrid material [C₈H₁₀NO]₂CoCl₄.The compound is crystallized in the orthorhombic space group Cmca, with the following unit cell parameters: a=19.461(2) Å, b=15.523(2) Å, c=13.7436(15) Å, and Z=8. The atomic arrangement shows an alternation of organic and inorganic layers along the b-axis. The cohesion between these entities is performed by N–H…Cl and N–H…O hydrogen bonds and π–π stacking interactions.Infrared and Raman spectra at room temperature are recorded in the 4000−400 and 4000−0 cm⁻¹ frequency regions, respectively and analyzed on the basis of literature data. This study confirms the presence of the organic cation [C₈H₁₀NO]⁺ and of the [CoCl₄]²⁻ anion. UV–vis spectroscopy results showed the indirect transition with band gap energy 2.98 eV.     

Hydrogen induced changes in the crystal structure and magnetic properties of UCoGe

Hydrogen pressure of 0.5-140 bar has been applied to synthesize hydrides of UCoGe. Besides an α hydride crystallizing in the structure type of the parent compound, which loses the weak ferromagnetism found in pure UCoGe, two distinctly different β hydrides were identified. The almost pure β hydride (UCoGeH(1.7)) is a ferromagnet below T(C) = 50 K. The highest H(2) pressures (> 130 bar) produce admixture of another hydride called β' hydride, with less H/f.u. and T(C) = 8 K, obtained presumably as a decay product of a full hydride UCoGeH(2.0) unstable at ambient conditions. The value of the Sommerfeld coefficient of electronic specific heat γ increases over 100 mJ mol(-1) K(-2) for the magnetic hydrides.     

Peculiarities of crystal structures and magnetic properties of Cu(II) and Ni(II) mixed-ligand complexes on the 1,3-dithiole-2-thione-4,5-dithiolate basis

Mixed-ligand Cu(II) and Ni(II) complexes, [Cu(dmit)(bpy)]₂ (I), [Ni(dmit)(phen)₂] (II) and [Ni(dmit)(phen)₂]·CH₂Cl₂ (III) (dmit=1.3-dithiole-2-thione-4.5-dithiolate, phen=1.10-phenantroline, bpy=2.2′-bipyridine) have been prepared by ligand exchange between phen or bpy and (Bu₄N)₂[M(dmit)₂] (M=Ni, Cu) and characterized by elemental analysis, IR spectroscopy, single-crystal X-ray analysis and by investigation of magnetic and resonance properties. In complex I, the monomeric units form dimers in a head-to-tail arrangement by weak coordination bonds between copper and dithiolate sulfur atoms and π–π interactions between dmit and bpy from neighboring monomers. Dimers in I are further extended into chains by weak Cu–S(thione) contacts. In crystal packing of complex II and III, there exists a weak π–π interaction between two parallel phen molecules of the adjacent complexes. As a consequence, the magnetic and resonance characteristics of copper complex may be described in approximation of exchange-coupled pairs of Cu²⁺ ions with ion spin S=1/2. The nickel complexes are described by isotropic exchange model for single-site spin S=1.     

Electronic spectrum and magnetic properties of the Ni(II) telluromolybdate

The room temperature electronic (reflectance) spectrum and the magnetic properties of NiTeMoO₆ in the temperature range 100 – 300 K were investigated in order to obtain a wider insight into the structural properties of the M^IITeMoO₆-type telluromolybdates. The results show that Ni(II) is located in a distorted octahedral environment and that there are important orbital contributions to the magnetic moment. Some data for CdTeMoO₆ and CoTeMoO₆ are also reported.     

(2+1)维Broer-Kaup方程的局域分形结构

进一步拓广齐次平衡法的应用，研究了(2+1)维Broer-Kaup方程的局域分形结构.根据齐次平衡原则，得到方程的B?cklund变换，将方程变换为一个线性化的方程，然后由具有两个 任意函数的种子解构造出一个精确解.利用Jacobian椭圆函数得到了特殊的分形结构. 关键词： 齐次平衡法 (2+1)维Broer-Kaup方程 分形结构     

The crystal structure of bis-(L-threonine) copper(II).H2O

The crystal structure of bis-(L-threonine) copper (II).H₂O, Cu (C₄H₈NO₃)₂.H₂O has been determined by heavy atom and Fourier methods and refined by least-squares using visually estimated three-dimensional x-ray data of 893 reflections. The blue crystals are monoclinic, space groupP2₁ withα=11·02,b=4·90,c=11·16Å andβ=93·5°,Z=2. The finalR is 0·10. Coordination of copper is distorted square pyramidal with ligands intrans configuration. The conformation of one of the aminoacid ligand is identical with L_s-Threonine while the other has a conformation with torsional angleχ ^{1, 2}=?74(1)°.     

Initial stages of the growth and magnetic properties of cobalt films on the Si(100)2 × 1 surface

Physics of the Solid State - The initial stages of the growth of cobalt films on the Si(100)2 × 1 surface and the dynamics of variation in their phase composition, electronic structure, and...     

The local structure of Cs(I) and Cs(II) in a Cs2ZnCl4 single crystal studied by nuclear magnetic resonance

The rotation patterns of the ¹³³Cs (I=7/2) nuclear magnetic resonance (NMR) in a Cs₂ZnCl₄ single crystal grown by using the slow evaporation method were measured in two mutually perpendicular crystal planes. Two different groups of Cs resonances were recorded; this result points to the existence of two types of crystallographically inequivalent Cs(I) and Cs(II). The angular dependences of the NMR spectra led to different values for the quadrupole coupling constants and asymmetry parameters: e²qQ/h=148 kHz and η=0.11 for the Cs(I) ion, and e²qQ/h=274 kHz and η=0.66 for the Cs(II) ion. The EFG tensors of Cs(I) and Cs(II) are asymmetric, and the orientations of the principal axes of the EFG tensors do not coincide. Only, the principal Y-axes of the EFG tensors coincide for the Cs(I) and Cs(II) sites. The Cs(I) ion is surrounded by 11 chlorine ions, making it rather free and high in symmetry. The Cs(II) ion has only nine neighbors and seems to be more tight than the Cs(I) ion.     

Synthesis and magnetic properties of three-dimensional metal (II) organophosphates

A new series of metal (II) organophosphates with the formula M(II) 2(H₂O)₂[O₃PCH₂(C₆H₄)CH₂PO₃] (M=Mn, Fe and Ni) have been prepared by hydrothermal synthesis. The structure consisted of two-dimensional metal–oxygen inorganic layers is pillared by p-xylylenediphosphonate to form a three dimensional framework. The layers are constructed by corner-sharing metal oxygen polyhedron. A study on the magnetism of the materials indicates the presence of spin canted antiferromagnetc interactions. The manganese and iron compounds represent the interesting 3D metal organophosphate molecular metamagnet due to spin canted antiferromagnetic with high critical temperature (40 K for Mn; 16 K for Fe). The infinite M–O–M layers are believed to be responsible for this high performance.     

Synthesis and crystal structure of bis(di-n-butyldithiocarbamato)(1,10-phenanthroline)cadmium(II)

A new mixed-ligand complex, Cd(S₂CN(C₄H₉)₂)₂Phen, is synthesized and investigated by thermal, element, and IR analyses and by diffractometry of polycrystals (DRON-3M, CuK_α radiation, Ni filter). The crystal structure was determined on a CAD-4 Enraf-Nonius automatic diffractometer (MoK_α radiation, θ from 1.5 to 25?, 2325 nonzero independent reflections, 190 refined parameters, R = 0.036 for I > 2Σ(I)). Crystal data for C₃₀H₄₄CdN₄S₄ : a = 15.592(3), b = 22.724(5), c = 9.922(2) å, space group Pbcn, V = 3515.5(12) å₃, Z = 4, M = 701.33, d_calc = 1.325 g/cm³. The structure involves monomeric molecules in which the cadmium atom has a distorted octahedral environment.     

Electronic structure and optical properties of Mg_xZn_(1-x)S bulk crystal using first-principles calculations

We perform the first-principles calculations within the framework of density functional theory to determine the elec- tronic structure and optical properties of MgxZnl-xS bulk crystal. The results indicate that the electronic structure and optical properties of MgxZnl_xS bulk crystal are sensitive to the Mg impurity composition. In particular, the MgxZnl-xS bulk crystal displays a direct band structure and the band gap increases from 2.05 eV to 2.91 eV with Mg dopant compo- sition value x increasing from 0 to 0.024. The S 3p electrons dominate the top of valence band, while the Zn 4s electrons and Zn 3p electrons occupy the bottom of conduction band in MgxZnl_xS bulk crystal. Moreover, the dielectric constant decreases and the optical absorption peak obviously has a blue shift. The calculated results provide important theoretical guidance for the applications of MgxZn1-xS bulk crystal in optical detectors.     

The crystal structure of (L-proline-L-alanine) copper (II)·2·5 H2O

The crystal and molecular structure of (L-proline-L-alanine) Cu·2·5 H₂O has been determined by the heavy atom method with 583 visually estimated reflexions and refined by full matrix least squares toR=0·101. The crystals are monoclinic witha=16·47 (3),b=7·74 (2),c=9·51 (3) Å andβ=109·7 (5)°; space groupC2;Z=4. The copper coordination is nearly square pyramidal with one water in the basal plane and another occupying the apical together with the aminoN, peptideN and the carboxylO of the dipeptide in the coordination. The Cu-peptide-Cu linkage isvia the hydrogen bonding between the water in the basal plane and the carbonyl O atom of the proline residue. One water is on the 2-fold axis.