Density-functional study of Si<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>C<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> (<Emphasis Type="Italic">n</Emphasis> = 10–15) clusters

Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the structural and electronic properties of Si _n C _n (n = 10–15) clusters. We find that the Si _n C _n clusters prefer cagelike structures. An extensive isomer search shows that the lowest-energy arrangements are those in which the silicon atoms and the carbon atoms form two distinct subunits. It is found that the carbon atoms favor to form fullerene-like structure due to the sp ²-like bond. The silicon atoms are trying to cope with an unfavorable sp ² environment, but distorted tetrahedra still show up somewhere of the cagelike structures. On the basis of the lowest-energy geometries obtained, the binding energy, HOMO–LUMO gap, Mulliken charge, ionization potential and electron affinity of the clusters have been computed and analyzed. An electronic charge transfer from the Si-populated to the C-populated regions is observed.     

Structural and magnetic properties of Fe<Subscript>7−<Emphasis Type="Italic">n</Emphasis></Subscript>Pt<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> with <Emphasis Type="Italic">n</Emphasis> = 0, 1, 2, . . . 7, bimetallic clusters

An exhaustive study of the structural and magnetic properties of Fe_7?n Pt _n with n = 0, 1, 2, …7, bimetallic clusters is presented. Based on ab initio density functional theory that includes spin-orbit coupling (SOC) and graph theory, the ground state geometry, the local chemical order, and the orbital and spin magnetic moments are calculated. We show how the systems evolves from the 3-d Fe to the quasi-planar Pt clusters. These calculations show that SOC are necessary to describe correctly the composition dependence of the binding energy of these nanoalloys. We observe that the ground state geometries on the Fe rich side resemble the fcc structure adopted by bulk samples. Furthermore, we observe how the spin and orbital magnetic moments depend on the chemical concentration and chemical order. Based on these results, we estimated the magnetic anisotropy energy and found that the largest values correspond to some of the most symmetric structures, Fe₅Pt₂ and FePt₆. To determine the degree of non-collinearity, we define an index that shows that in FePt₆ the total magnetic moments, on each atom, are the less collinear.     

Polarized IR and Raman spectra of (H<Subscript>2</Subscript>O)<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> clusters (<Emphasis Type="Italic">n</Emphasis> = 2–5) in the <Emphasis Type="Italic">c</Emphasis>-channels of apatite single crystals

The infrared (IR) and Raman spectra of three samples of fluorapatite single crystals and carbonate fluorapatite single crystal in the region of 7000–400 cm^–1 were studied. It has been shown that isomorphic substitution of the Ca²⁺ cation and the PO₄^3- anion leads to an increase in the size of the c-channels in the apatite crystal, which is accompanied by the formation of water clusters of the (H₂O) _n and H₃O⁺ · (H₂O) _n (n = 2–5) types as a result of the diffusion processes in these local sections of the c-channels.     

Geometric,stability, and electronic properties of gold-doped Pd clusters (Pd<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>Au, <Emphasis Type="Italic">n</Emphasis> = 3~20)

The structure, stability, and electronic properties of Pd _n Au (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of Pd _n Au clusters are higher than the corresponding pure Pd _n clusters with the same atom number. Most Pd _n Au clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μ _B. The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.     

Higher <Emphasis Type="Italic">η</Emphasis><Subscript>c</Subscript>(<Emphasis Type="Italic">nS</Emphasis>) and <Emphasis Type="Italic">η</Emphasis><Subscript>b</Subscript>(<Emphasis Type="Italic">nS</Emphasis>) mesons

The hyperfine splittings in heavy quarkonia are studied in a model-independent way using experimental data on dielectron widths. Relativistic correlations are taken into account together with the smearing of spin-spin interaction. The radius of smearing is fixed by known G/ψ−η _c(1S), ψ(2S)−η _c′(2S) splittings, which appears to be small, r _ss ≅ 0.06 fm. Nevertheless, even with such a small radius, substantial suppression of hyperfine splittings (∼50%) is observed in bottomonium. For nS b states (n = 1, 2, ..., 6), our predicted splittings (in MeV) are 28, 12, 10, 5, 6, 3. For the 3S and 4S charmonium states, the splittings 16(2) and 12(4) MeV are obtained. The text was submitted by the authors in English.     

Magnetism and superconductivity in Eu(Fe<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Ni<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>)As<Subscript>2</Subscript> (<Emphasis Type="Italic">x</Emphasis> = 0, 0.04)

We report Eu-local-spin magnetism and Ni-doping-induced superconductivity (SC) in a 112-type ferroarsenide system Eu(Fe_1?xNi_x)As₂. The non-doped EuFeAs₂ exhibits two primary magnetic transitions at ~100 and ~40 K, probably associated with a spin-density-wave (SDW) transition and an antiferromagnetic ordering in the Fe and Eu sublattices, respectively. Two additional successive transitions possibly related to Eu-spin modulations appear at 15.5 and 6.5 K. For the Ni-doped sample with x = 0.04, the SDW transition disappears, and SC emerges at T_c = 17.5 K. The Eu-spin ordering remains at around 40 K, followed by the possible reentrant magnetic modulations with enhanced spin canting. Consequently, SC coexists with a weak spontaneous magnetization below 6.2 K in Eu(Fe_0.96Ni_0.04)As₂, which provides a complementary playground for the study of the interplay between SC and magnetism.     

Magnetothermal properties of Gd<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Y<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Ni<Subscript>2</Subscript> compounds

The heat capacity of pseudobinary intermetallic compounds Gd_1−x Y _x Ni₂ (0≤x≤1) has been studied. The magnetic contribution to the total heat capacity is isolated with the use of the data obtained for the paramagnetic analogs Lu_1−y Y _y Ni₂ possessing the same molar masses as the gadolinium compounds. It has been found that the difference between the entropies of the Gd_1−x Y _x Ni₂ (x<0.8) compounds and the corresponding paramagnetic Lu_1−y Y _y Ni₂ analogs reaches larger values than those expected from the calculations performed under the assumption that only Gd ions contribute to the magnetic part of the total entropy. The existence of an additional contribution of magnetic nature to the entropy of the Gd_1−x Y _x Ni₂ compounds, as well as the large values of the γ coefficient in the linear-in-temperature term of the heat capacity, is assigned to the spin fluctuations induced by the f—d exchange in the subsystem of Ni 3d electrons.     

Crystal structure and magnetic susceptibility of (CuInSe<Subscript>2</Subscript>)<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript>(2MnSe)<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>

The crystal structure of samples in the (CuInSe₂)_{1 ? x} (2MnSe) _x system at room temperature and their magnetic susceptibility in the temperature range 77–1000 K are investigated. It is established that compositions with concentrations 0≤ x ≤ 0.2 form solid solutions with a tetragonal structure, space group I \(\bar 4\)2d (122). The specific magnetic susceptibility χ of samples with 0.1 ≤ x ≤ 0.4 at 77 K lies in the range 9 × 10^?4?1.6 × 10^t-3cm³/g. The temperature dependence of the inverse magnetic susceptibility of the sample with x = 0.4 suggests the presence of a component with antiferromagnetic ordering and a reliably measured Néel temperature that is characteristic of MnSe. The dependences χ = f(T) of the compositions with x = 0.1, 0.2, 0.3, and 0.4 indicate the occurrence of magnetic phase transitions with a change in the spin state.     

Structural and magnetic properties of <Emphasis Type="Italic">L</Emphasis>1<Subscript>0</Subscript>–FeCoPt nanoparticles prepared by rf-sputtering

L1₀ ordered Fe–Co–Pt magnetic nanoparticles were fabricated using radio frequency sputtering at 613 K on single-crystalline NaCl and MgO substrates. The growth of particles was studied by varying the sputtering gas pressure and sputtering duration. High-resolution electron microscopy and electron diffraction studies revealed a formation of particles with L1₀-related variant domains. The structure and magnetic studies showed the preferential in-plane formation of the magnetic easy axis. The coercivity of the films increased with annealing at 773 K. The Co addition to the FePt alloy increased the saturation magnetization to 1300 emu/cm³.     

Thermal and magnetic properties of La<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript>Pb<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>MnO<Subscript>3</Subscript>

The thermodynamic and magnetic properties of the La_{1 − x} Pb _x MnO₃ (0.24 ≤ x ≤ 0.40) solid solution system were investigated in the temperature range of 4.2–340 K. All objects were ferromagnetics with Curie temperature T _C ≈ 320–340 K, which slowly increased with x. The M(T) behavior in the magnetic ordering region indicated a nonuniform ground state, due possibly to the competition of ferromagnetic and antiferromagnetic interactions. The increase in the saturation magnetic moment with x can be described by a simple model of the binary bonds in La_{1 − x} Pb _x MnO₃.     

Structure of ZnZrF<Subscript>6</Subscript> · <Emphasis Type="Italic">n</Emphasis>H<Subscript>2</Subscript>O (<Emphasis Type="Italic">n</Emphasis> = 6–2) and ZnZrF<Subscript>6</Subscript> crystallohydrates according to vibrational spectroscopy data

Fluoridezirconate crystallohydrates ZnZrF₆ · nH₂O (n = 6–2) and anhydrous ZnZrF₆ are investigated by vibrational spectroscopy and thermography. The influence of the hydrate number on the structure of the cationic and anionic sublattices of the crystallohydrates is studied. The changes in the strength of HOH···F and HOH···O hydrogen bonds of coordinated and outer-sphere water molecules occurring with variations in the hydrate number are determined by changes in the IR spectra. The IR spectra of ZnZrF₆ · nH₂O (n =6, 4) compounds, which have isolated complex anions [ZrF₆]^2– in their structure, revealed a band with two peaks in the range of 3470–3430 cm^–1, which corresponds to stretching vibrations of coordinated water molecules. The spectra of ZnZrF₆ · nH₂O (n = 5, 3, 2, 1) crystallohydrates with a polymeric structure show a high-frequency shift of this band, which corresponds to weakening of hydrogen bonds. The vibrations of crystallization water molecules involved in the network of strong O–H···F and O–H···O hydrogen bonds manifest themselves in the spectra of ZnZrF₆ · nH₂O (n =5, 3) crystallohydrates by broad structureless bands in the region of stretching, bending, and libration vibrations.     

Cremmer–Gervais <Emphasis Type="Italic">r</Emphasis>-Matrices and the Cherednik Algebras of Type <Emphasis Type="Italic">GL</Emphasis><Subscript>2</Subscript>

We give an interpretation of the Cremmer–Gervais r-matrices for \mathfraksl_n{\mathfrak{sl}_n} in terms of actions of elements in the rational and trigonometric Cherednik algebras of type GL ₂ on certain subspaces of their polynomial representations. This is used to compute the nilpotency index of the Jordanian r-matrices, thus answering a question of Gerstenhaber and Giaquinto. We also give an interpretation of the Cremmer–Gervais quantization in terms of the corresponding double affine Hecke algebra.     

Functionalization of (<Emphasis Type="Italic">n</Emphasis>, 0) CNTs (<Emphasis Type="Italic">n</Emphasis> = 3–16) by uracil: DFT studies

Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated for (n, 0) models of CNTs (n = 3–16) in the original and U-functionalized forms. The results indicated that the dipole moments and energy gaps were independent of tubular diameters whereas the binding energies showed that the U-functionalization could be better achieved for n = 8–11 curvatures of (n, 0) CNTs. Further studies based on the evaluated atomic-scale properties, including quadrupole coupling constants (C _Q ), indicated that the electronic properties of atoms could detect the effects of diameters variations of (n, 0) CNTs, in which the effects were very much significant for the atoms around the U-functionalization regions. Finally, the achieved results of singular U, original CNTs, and CNT-U hybrids were compared to each other to demonstrate the stabilities and properties for the U-functionalized (n, 0) CNTs.     

Magnetic and magnetoresistive properties of Gd<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Mn<Subscript>1–<Emphasis Type="Italic">x</Emphasis></Subscript>Se selenides

Gd _x Mn_1–x Se (0 ≤ х ≤ 0.15) solid solutions are synthesized on the basis of manganese monoselenide. Their magnetic and electrical properties are studied in the temperature range of 80–900 K in magnetic fields up to 10 kOe. An FCC lattice with the Fm3m space group and antiferromagnetic ordering of the magnetic moments of manganese ions is found. A monotonic reduction in the Néel temperature and an increase in the effective magnetic moment along with the gadolinium concentration are observed. Anomalies in the temperature dependence of electrical resistivity and a shift in the temperatures of anomalies in a magnetic field are found.     

Inclusive <Emphasis Type="Italic">J</Emphasis>/<Emphasis Type="Italic">ψ</Emphasis> photoproduction and polarization at HERA in the <Emphasis Type="Italic">k</Emphasis><Subscript><Emphasis Type="Italic">T</Emphasis></Subscript>-factorization approach

We investigate the inclusive photoproduction of J/ψ mesons at HERA within the framework of the k _T -factorization QCD approach. Our study is based on the color singlet model supplemented with the relevant off-shell matrix elements and the CCFM and KMR unintegrated gluon densities in a proton and in a photon. Both the direct and resolved photon contributions are taken into account. Our predictions are compared with the recent experimental data taken by the H1 and ZEUS collaborations. Special attention is put on the J/ψ polarization parameters λ and ν, which are sensitive to the production dynamics.     

Magnetostriction of Fe<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Mn<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript>S (<Emphasis Type="Italic">x</Emphasis> = 0.27) crystals

The magnetostriction of Fe _x Mn_{1 − x} S (x = 0.27) single crystals in strong magnetic fields up to 120 kOe has been investigated. It has been found that the magnetostriction reaches colossal values (±3 × 10⁻⁴) atypical of compounds of 3d elements. It has been found that the magnetostriction changes sign when varying temperature and magnetic field; this behavior indicates an important role of the spin-phonon interactions in the formation of the magnetic order in solid solutions of iron-manganese sulfides.