Electronic Structure of Ni(II) Acetylacetonate and Its γ-Substituted Analogs

The ab initio Hartree–Fock method with the DZA basis in single- and multideterminant approximations was used to study the electronic structure of nickel bis(acetylacetonate) and its -substituted analogs (X = Cl and CH₃). The character and sequence of canonical molecular orbitals were determined; the influence of -substituents and the role of the correlation and relaxation effects were elucidated.     

Modeling of phase equilibrium and vapor adsorption on carbon black based on a combination of a lattice theory and equation of state

A thermodynamic approach is developed in this paper to describe the behavior of a subcritical fluid in the neighborhood of vapor-liquid interface and close to a graphite surface. The fluid is modeled as a system of parallel molecular layers. The Helmholtz free energy of the fluid is expressed as the sum of the intrinsic Helmholtz free energies of separate layers and the potential energy of their mutual interactions calculated by the 10-4 potential. This Helmholtz free energy is described by an equation of state (such as the Bender or Peng-Robinson equation), which allows us a convenient means to obtain the intrinsic Helmholtz free energy of each molecular layer as a function of its two-dimensional density. All molecular layers of the bulk fluid are in mechanical equilibrium corresponding to the minimum of the total potential energy. In the case of adsorption the external potential exerted by the graphite layers is added to the free energy. The state of the interface zone between the liquid and the vapor phases or the state of the adsorbed phase is determined by the minimum of the grand potential. In the case of phase equilibrium the approach leads to the distribution of density and pressure over the transition zone. The interrelation between the collision diameter and the potential well depth was determined by the surface tension. It was shown that the distance between neighboring molecular layers substantially changes in the vapor-liquid transition zone and in the adsorbed phase with loading. The approach is considered in this paper for the case of adsorption of argon and nitrogen on carbon black. In both cases an excellent agreement with the experimental data was achieved without additional assumptions and fitting parameters, except for the fluid-solid potential well depth. The approach has far-reaching consequences and can be readily extended to the model of adsorption in slit pores of carbonaceous materials and to the analysis of multicomponent adsorption systems.     

Simulation of variations in mechanical properties of polyurethane elastomers modified with carbon nanotubes

The addition of extremely small portions of single-wall carbon nanotubes causes an anomalous change in mechanical properties of a cross-linked polyurethane-amide-urea elastomer containing 10% of polyamide-6; namely, with a nanofiller content of hundredths and thousandths of a percent, local maxima of elastic modulus and ultimate stress are observed. In the work, the anomalous variation in the elastic modulus is simulated relying on the concept of intermediate phase layer formation at the boundary of contacting particles of the initial material.     

Ion solvation of aqueous solutions of alkali, alkaline earth, and transition metal halides

The published data on the density and velocity of ultrasound are used to determine the ion solvation parameters of sodium, magnesium, and cobalt chlorides. It is shown that the solvation of typical coordination compounds, such as cobalt chloride, is determined by the same underlying systems and interactions as that of electrolytes with ions of alkali and alkaline earth metals.     

Observation of the chaotic spin-wave soliton trains in magnetic films

The transition from stationary to chaotic spin-wave soliton trains has been observed. The experiment utilized cw excitation of envelope solitons through self-modulation instability of spin waves. By increasing the spin-wave power, the secondary self-modulation instability succeeded the primary modulation instability, resulting in after-modulation of the soliton train amplitude. Further increase of the spin-wave power led to development of the higher-order instabilities, resulting in formation of the chaotic soliton train.     

Subterahertz superlattice parametric oscillator

We report a superlattice parametric oscillator (SPO), with a GaAs/AlAs superlattice as the active element. The SPO was pumped by a microwave field (power 4 mW) and produced third harmonic radiation at subterahertz frequencies (near 300 GHz; 0.1 mW). We attribute the parametric gain to the nonlinearity of the miniband transport.     

Considerable increase in thermal conductivity of a polycrystalline CVD diamond upon isotope enrichment

We measured the temperature dependence of thermal conductivity of a polycrystalline CVD diamond with natural isotope composition and an isotope enriched (99.96% ¹²C) sample at temperatures from 5 to 420 K. The isotope enriched diamond demonstrates a considerable growth of thermal conductivity at temperatures above 80 K compared to the diamond with natural composition of isotopes. At room temperature the thermal conductivity reaches 24.3 W·cm^?1K^?1, and the isotope effect makes up not less than 34%.     

The sound velocity, internal friction, and thermal expansion in a single crystal of La0.85Sr0.15MnO3

The results are given of the investigation of the temperature dependence of the sound velocity v, internal friction Q ^?1, and thermal expansion ΔL/L of a single crystal of La_0.85Sr_0.15MnO₃ in the temperature range from 5 to 400 K. Clearly defined singularities of the elastic properties at a temperature of charge ordering T _co≈200 K are revealed. The results of X-ray diffraction studies performed at room temperature are used to determine the orientations and estimate the sizes of twins. The correlation between magnetic and structure inhomogeneities is established. Based on the results of analysis of the temperature dependence of internal friction and thermal expansion, an assumption is made of the presence in a single crystal of La_0.85Sr_0.15MnO₃ of a structural transition in the temperature range from 15 to 60 K that has not been observed previously.     

Spin resonance associated with itinerant electrons affected by the injected spin current

The effect of spin injection on the spin resonance associated with itinerant electrons in a nonmagnetic semi-conductor has been studied within the phenomenological approach. The power absorbed under the resonance conditions has been analyzed as a function of the frequency, effective g-factor, and magnetic field direction. It is shown that the power absorbed by the spin-polarized charge carriers under the resonance conditions can provide a tool for studying the spin injection.