Features of structure and properties of Na<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>C<Subscript>60</Subscript> (<Emphasis Type="Italic">n</Emphasis> = 2, 3) fullerides synthesized in toluene

The structure and electron properties of Na _n C₆₀ (n = 2, 3) sodium fullerides synthesized from simple compounds in toluene were studied. It was shown that Na₂C₆₀ fulleride forms a face-centered cubic lattice at temperatures above 300 K. As the temperature is lowered, the phase transition to a structure with a simple cubic lattice takes place. The temperature dependences of the properties of Na₃C₆₀ with a more complex structure exhibit features that are presumably due to sodium atom redistribution in the Na₃C₆₀ fulleride lattice and the formation of sodium ion clusters.     

Electronic structure of crystal-forming fulborenes B<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>N<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>

A general approach is formulated to the design of crystal-forming fullerene-like clusters X _n Y _n from which zeolite-like covalent crystals based on IV-IV, III-V, and II-VI binary semiconductor compounds with diamond-like sp ³ bonds can be constructed and synthesized by means of copolymerization through faces. A number of the smallest sized crystal-forming boron nitride clusters are constructed, such as the B₁₂N₁₂, B₁₆N1₆, B₁₈N₁₈, B₂₄N₂₄, B₃₆N₃₆, and B ₆₀N₆₀ fulborenes. The optimized configurations, electronic structures, charge transfers, band gaps, total energies, cohesive energies, and electron density maps of the clusters are calculated using the spin-restricted Hartree-Fock method in the 6–31G basis set. Comparative calculations of the B₆₀N₆₀ fulborene with the use of the density functional theory method have demonstrated that the spin-restricted Hartree-Fock method in the 6–31G basis set is optimum from the standpoint of the accuracy and efficiency.     

Discussion of isomeric ratios in (<Emphasis Type="Italic">p,n</Emphasis>) and (<Emphasis Type="Italic">d</Emphasis>, 2<Emphasis Type="Italic">n</Emphasis>) reaction

Isomeric ratios (IR) in the (p, n) and (d, 2n) reactions are considered. The dependence of IR values on the projectile type and energy, the target- and product-nucleus spin, the spin difference between the isomeric and ground states of products, and the product mass number is discussed. The isomeric ratios for 46 product nuclei (from ^44m,gSc to ^127m,gXe) obtained in reactions where target and product nuclei have identical mass numbers were calculated at energies from the reaction threshold to 50 MeV (with a step of ΔE = 1 MeV). The calculations in question were performed with the aid of the TALYS 1.4 code package. The calculated IR values were compared with their experimental counterparts available from the literature (EXFOR database). In the majority of cases, the calculated IR values agree well with the experimental data in question. It is noteworthy that the IR values obtained in (d, 2n) reactions are substantially greater than those in (p, n) reactions.     

<Emphasis Type="Italic">SU</Emphasis>(3)-Instantons and <Emphasis Type="Italic">G</Emphasis><Subscript>2</Subscript>,<Emphasis Type="Italic">Spin</Emphasis>(7)-Heterotic String Solitons

Necessary and sufficient conditions to the existence of a hermitian connection with totally skew-symmetric torsion and holonomy contained in SU(3) are given. A formula for the Riemannian scalar curvature is obtained. Non-compact solution to the supergravity-type I equations of motion with non-zero flux and non-constant dilaton is found in dimension 6. Non-conformally flat non-compact solutions to the supergravity-type I equations of motion with non-zero flux and non-constant dilaton are found in dimensions 7 and 8. A Riemannian metric with holonomy contained in G₂ arises from our considerations and Hitchin’s flow equations, which seems to be new. Compact examples of SU(3),G₂ and Spin(7) instanton satisfying the anomaly cancellation conditions are presented.     

Anisotropy of amorphous nanogranular composites CoNbTa-SiO<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> and CoFeB-SiO<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>

A comparative investigation of the magnetic properties of amorphous nanogranular composites (Co₄₁Fe₃₉B₂₀) _x (SiO _n )_{100 − x} and (Co₈₆Nb₁₂Ta₂) _x (SiO _n )_{100 − x} has been performed in the subpercolation region at temperatures in the range 4.2–300 K. The thermomagnetic dependences in the range 4.2–300 K and the processes of magnetization reversal and remanent magnetization relaxation at liquid-helium temperatures have been studied. It has been established that the average anisotropy constants of amorphous nanograins are equal to 3.6–7.0 kJ/m³ for the (Co₄₁Fe₃₉B₂₀) _x (SiO _n )_{100 − x} composites and 5–8 kJ/m³ for the (Co₈₆Nb₁₂Ta₂) _x (SiO _n )_{100 − x} composites. The fundamental differences in the concentration dependences of the anisotropy constant K _eff and the coercive force H _C have been revealed for the two systems under investigation. It has been demonstrated that, as the concentration of the metal phase increases, the quantities K _eff and H _C increase for the (Co₈₆Nb₁₂Ta₂) _x (SiO _n )_{100 − x} composites and decrease for the (Co₄₁Fe₃₉B₂₀) _x (SiO _n )_{100 − x} composites.     

Mechanical and Dynamic Stability of Complete and Nonstoichiometric 3<Emphasis Type="Italic">C</Emphasis>-Si<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>C<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> from Ab Initio Calculations

The energies of formation of vacancies in the carbon and silicon sublattices, the independent elastic constants, the all-round compression, shear and Young’s moduli, and the anisotropy coefficients are determined for the complete and nonstoichiometric cubic phases of 3C-Si_xC_y (x, y = 1.0–0.75) by ab initio methods of the band theory. In the formalism of the density functional perturbation theory (DFPT), the phonon dispersion dependences are obtained for these phases (the comparison with the experiment is given for the complete phase). It is shown that the mechanical characteristics of the phases become strongly anisotropic upon the transition from 3C-SiC_0.875 to 3C-SiC_0.75. It is established from the analysis of the phonon dispersion curves that the 3C-SiC_0.875 and 3C-SiC_0.75 phases, in contrast to the complete 3C-SiC phase, are dynamically unstable at T = 0 K.     

Spectral Action on <Emphasis Type="Italic">SU</Emphasis><Subscript><Emphasis Type="Italic">q</Emphasis></Subscript>(2)

The spectral action on the equivariant real spectral triple over is computed explicitly. Properties of the differential calculus arising from the Dirac operator are studied and the results are compared to the commutative case of the sphere . UMR 6207, – Unité Mixte de Recherche du CNRS et des Universités Aix-Marseille I, Aix-Marseille II et de l’Université du Sud Toulon-Var, Laboratoire affilié à la FRUMAM – FR 2291. Partially supported by Polish Government grants 189/6.PRUE/2007/7; 115/E-343/SPB/6.PR UE/DIE and N 201 1770 33.     

The Dirac Operator on <Emphasis Type="Italic">SU</Emphasis><Subscript><Emphasis Type="Italic">q</Emphasis></Subscript>(2)

We construct a 3⁺-summable spectral triple over the quantum group SU_q(2) which is equivariant with respect to a left and a right action of The geometry is isospectral to the classical case since the spectrum of the operator D is the same as that of the usual Dirac operator on the 3-dimensional round sphere. The presence of an equivariant real structure J demands a modification in the axiomatic framework of spectral geometry, whereby the commutant and first-order properties need be satisfied only modulo infinitesimals of arbitrary high order.Partially supported by Polish State Committee for Scientific Research (KBN) under grant 2 P03B 022 25.Regular Associate of the Abdus Salam ICTP, Trieste.     

Fermion Localization on the <Emphasis Type="Italic">orbifold</Emphasis><Emphasis Type="Italic">S</Emphasis><Subscript>1</Subscript>/<Emphasis Type="Italic">Z</Emphasis><Subscript>2</Subscript>

The hierarchical structure of fermion masses of the Standard Model is explained in split fermion models by localizing the fermions at different points in an extra dimension. We consider split fermion models with two bulk scalars compactified on an orbifold. In the static case we find analytical expression for the localizer. We also address the issue of stability of the localizer. We also find exact solutions for the fermion zero modes. We explore the parameter space of the model. We find ample opportunity for construction of phenomenologically viable theories exist.     

Polarizability exaltation of endofullerenes X@C<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> (<Emphasis Type="Italic">n</Emphasis> = 20, 24, 28, 36, 50, and 60; X is a noble gas atom)

The polarizability exaltation in molecules of endohedral complexes of C₂₀, C₂₄, C₂₈, C₃₆, C₅₀, and C₆₀ fullerenes with He, Ne, Ar, and Kr noble gas atoms has been revealed and studied by the density functional theory method. It has been found that the sign of the Δα polarizability exaltation depends on the number of atoms in a fullerene molecule.     

Role of (<Emphasis Type="Italic">n</Emphasis>,2<Emphasis Type="Italic">n</Emphasis>) reactions in transmutation of long-lived fission products

The conditions under which (n,γ) and (n,2n) reactions can help or hinder each other in neutron transmutation of long-lived fission products (LLFPs) are considered. Isotopic and elemental transmutation for the main long-lived fission products, ⁷⁹Se, ⁹³Zr, ⁹⁹Tc, ¹⁰⁷Pd, ¹²⁶Sn, ¹²⁹I, and ¹³⁵Cs, are considered. The effect of (n,2n) reactions on the equilibrium amount of nuclei of the transmuted isotope and the neutron consumption required for the isotope processing is estimated. The aim of the study is to estimate the influence of (n,2n) reactions on efficiency of neutron LLFP transmutation. The code TIME26 and the libraries of evaluated nuclear data ABBN-93, JEF-PC, and JANIS system are applied. The following results are obtained: (1) The effect of (n,2n) reactions on the minimum number of neutrons required for transmutation and the equilibrium amount of LLFP nuclei is estimated. (2) It is demonstrated that, for three LLFP isotopes (¹²⁶Sn, ¹²⁹I, and ¹³⁵Cs), (n,γ) and (n,2n) reactions are partners facilitating neutron transmutation. The strongest effect of (n,2n) reaction is found for ¹²⁶Sn transmutation (reduction of the neutron consumption by 49% and the equilibrium amount of nuclei by 19%).     

Electron paramagnetic resonance of spin-variable metallomesogens [Fe<Emphasis Type="Italic">L</Emphasis><Subscript>2</Subscript>]<Emphasis Type="Italic">X</Emphasis> (<Emphasis Type="Italic">X</Emphasis> = PF<Subscript>6</Subscript>, SCN)

Significant differences in the manifestation of spin-crossover properties of the mesogen compounds [FeL ₂]X with oxysalicylidene-N′-ethyl-N-ethylenediamine ligands L and anions X = PF₆⁻ and SCH⁻ have been found by means of electron paramagnetic resonance. The electron paramagnetic resonance data and the quantum-chemical calculation within the density functional theory enables us to establish that the observed specific features are associated with the incorporation of the SCH⁻ ion into the first coordination sphere of the Fe(III) ion. The role of the transition of the material to the liquid-state phase in the formation of a low-dimensional (two-dimensional) structure with stronger intermolecular interactions has been revealed.     

The <Emphasis Type="Italic">N</Emphasis> = <Emphasis Type="Italic">Z</Emphasis><Emphasis Type="Italic">f</Emphasis><Subscript>7/2</Subscript>-shell nuclei: Experimental highlights

During the last decade, as the experimental and computing means and techniques have rapidly evolved, the experimental investigation of the f_7/2-shell nuclei has gained renewed interest. TheN = Z nuclei studied with the GASP array range from ⁴⁴Ti to ⁵²Fe. The results extended the knowledge of their structure up to high spins and excitation energies, above band terminations, where the competition with the charged-particles emission was initially thought to obscure the possibility of gamma-ray spectroscopy investigation. The paper highlights some of the most outstanding properties of these nuclei such as the nuclear rotation and backbending effects, band termination states, yrast traps, non-natural parity bands, competition between T = 0 and T = 1 pn pairing modes.Received: 30 October 2002, Published online: 16 March 2004PACS: 21.10.-k Properties of nuclei; nuclear energy levels - 21.60.Cs Shell model - 23.20.Lv transitions and level energies - 27.40. + z C.A. Ur: On leave from NIPNE Bucharest, Romania     

Intervalley electron scattering by phonons in (GaAs)<Subscript><Emphasis Type="Italic">m</Emphasis></Subscript>(AlAs)<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>(001) ultrathin superlattices

The electron scattering by short-wavelength and long-wavelength phonons in (GaAs) _m (AlAs) _n (001) superlattices with ultrathin layers (n, m = 1, 2, 3) has been investigated using the pseudopotential method and the phenomenological model of bonding forces. The deformation potentials have been found for intervalley electron transitions in the conduction bands of the superlattices and solid solutions of the corresponding compositions. It has been shown that, owing to the localization of the wave functions in the quantum wells Γ, L, and X, the intensity of intervalley electron transitions in the superlattices, as a whole, is higher than that of similar transitions in the solid solutions. As the content of light Al atoms in the superlattices increases, the deformation potentials monotonically increase for the X-X transitions and decrease for the L-L and X-L transitions. The potentials of the Γ-X and Γ-L transitions change nonmonotonically depending on the layer thickness due to the pronounced quantum-well effects in the deep Γ quantum wells of GaAs. The deformation potentials averaged over phonons and related valleys in the superlattices are close to the corresponding potentials in the solid solutions.     

Electronic structure and stability of complex hydrides Mg<Subscript>2</Subscript><Emphasis Type="Italic">M</Emphasis>H<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> (<Emphasis Type="Italic">M</Emphasis> = Fe,Co)

This paper reports on the results of theoretical investigations carried out for the hydrides Mg₂FeH₆ and Mg₂CoH₅ and the mixed hydride Mg₂(FeH₆)_0.5(CoH₅)_0.5 in terms of the full-potential linearized augmented plane wave (FLAPW) method. It has been shown that the partial substitution of the Co atoms for the Fe atoms leads to a slight increase in the stability of the hydride, but, at the same time, makes it impossible to increase the stability of the alloy. The high stability of the hydrides under investigation has been explained by the strong bonding between atoms of the transition metal and hydrogen.     

Magnetic Structures and Magnetic Phase Transitions in Rare-Earth <Emphasis Type="Italic">R</Emphasis>Mn<Subscript>2</Subscript>Si<Subscript>2</Subscript> Intermetallic Compounds (<Emphasis Type="Italic">R</Emphasis> = Sm,Tb)

The magnetic structures that form in La_1–xR_xMn₂Si₂ (R = Sm, Tb) layered compounds with various concentrations x have been determined by magnetic neutron diffraction and magnetic measurements, and the magnetic phase diagrams have been built. It is shown that the formation of the magnetic structures is dependent not only on exchange interactions, but also on the type of the magnetic anisotropy of a rare-earth atom. It is found that, in La_1–xTb_xMn₂Si₂ compounds with 0.2 < x < 0.5, the competition of the Tb–Mn and Mn–Mn interlayer exchange interactions and the existence of a strong uniaxial magnetic anisotropy in the Mn and Tb sublattices leads to the frustrated magnetic state and prevents the formation of the long-range magnetic order in the Tb sublattice.     

Simulation of the dynamic properties of Hg<Subscript>2</Subscript><Emphasis Type="Italic">Hal</Emphasis><Subscript>2</Subscript> crystals (<Emphasis Type="Italic">Hal</Emphasis>=Cl,Br, I)

The dispersion curves for crystal lattices of univalent mercury halides Hg₂Hal₂ (Hal=Cl, Br, I) are calculated from the experimental frequencies at singular points of the Brillouin zone and the velocities of sound in the framework of the valence-force field model. The results of calculating the dispersion branch of the TA soft mode along the Γ-X direction of the Brillouin zone and the calculated elastic moduli are presented. The calculated values are in good agreement with the experimental data.     

Geometric frustrations in magnetically diluted complex oxides Li<Emphasis Type="Italic">M</Emphasis>O<Subscript>2</Subscript> (<Emphasis Type="Italic">M</Emphasis> = Sc,Ga, 3<Emphasis Type="Italic">d</Emphasis> elements)

The effect of local environment of a transition-element atom on the properties of bulk ceramics has been investigated by the example of complex oxides LiMO₂ (M = Sc, Ga, Fe, Co, Ni). It is found that the anomalies in the magnetic properties of all systems studied are due to the presence of nanoclusters of transition-element atoms and the magnetic and geometric frustrations related to the nanocluster formation.