Modifying a graphene layer by a thymine or a uracil nucleobase: DFT studies

The hybridizations of a graphene layer by a thymine and a uracil nucleobase have been investigated by performing density functional theory (DFT) calculations. The isolated and hybrid structures have been firstly stabilized to reach the minimum energy and the electronic properties have been subsequently evaluated for the optimized structures. The structural and atomic scale parameters indicated that the tip of graphene is important in determining the properties of new hybrids. Moreover, different effects of thymine and uracil nucleobases have been identified in the hybrid structures. Quadrupole coupling constants have been evaluated to characterize the atomic scale properties, in which the most notable effects of hybridizations have been observed for the atoms close to the linking regions whereas negligible effects have been seen for other atoms.     

Features of magnetic and magnetoelectric properties of rare-earth multiferroic PrFe3(BO3)4 with the singlet ground state

The features of magnetization of rare-earth multiferroic PrFe₃(BO₃)₄ with the singlet ground state have been investigated theoretically. The magnetic anisotropy of the crystal has been studied. The temperature dependences of anisotropy constants have been calculated. The phase H-T diagram has been constructed. The dependences of the behavior of magnetization vectors of magnetic sublattices on the external magnetic field have been obtained. The magnetoelectric effect has been investigated, and the dependences of polarization on the temperature and field have been found for its various orientations. The theoretical data have been compared with the experimental data and their good agreement has been established.     

Second-order and third-order elastic constants of B95 aluminum alloy and B95/nanodiamond composite

All independent second-order and third-order elastic constants in B95 aluminum alloy and B95/nanodiamond composite have been determined. To determine the second-order elastic constants, the densities and velocities of longitudinal and shear bulk acoustic waves in the materials under study have been measured. To quantitatively characterize the nonlinear elastic properties, the third-order elastic constants (TOECs) of B95 alloy and B95/nanodiamond composite have been determined. The Thurston-Brugger method has been used to experimentally determine the TOECs. For this purpose, the relative changes in the bulk wave velocity have been experimentally measured depending on the uniaxial compression applied to the samples under study and all independent TOECs have been calculated. The elastic wave velocities have been measured by the ultrasonic pulse method at a frequency of 10 MHz. The results obtained have been discussed.     

Theoretical permittivity spectra of isoelectronic Ge, GaAs, ZnSe, and CuBr crystals

Comprehensive theoretical investigations of the electronic structure of isoelectronic Ge, GaAs, ZnSe, and CuBr crystals have been carried out. The band structure has been calculated by the LAPW method. The total and partial densities of states have been determined and the permittivity spectra have been calculated by the tetrahedron method. The nature of maxima of the ?₂ band spectra and their dependence on the chemical bond type have been determined.     

Raman Scattering by Crystals of Rare-Earth Hexaborides with Different Isotopes of Boron

Monocrystals of lanthanum hexaboride LaB₆ containing both natural boron and its isotopes ¹⁰B and ¹¹B have been produced using the solution-melt method. Polyelement hexaboride rare-earths have been grown and the corresponding ceramics have been synthesized for the first time. All these crystals have been studied by means of various techniques, generally using Raman scattering. The Raman spectra attributed to various spectral lines corresponding to nonanalyzable representations have been obtained and interpreted. Frequencies and half-widths of spectral lines have been obtained, the removal of degeneracy and the development of respective splitting of degenerate oscillations induced by defects, mainly by boron isotope inclusions, have been identified. The influence of defects on the Raman spectra has been determined.     

Viscosity and Diffusion Effects at the Boundary Surface of Viscous Fluid and Thermoelastic Diffusive Solid Medium

This paper concentrates on the wave motion at the interface of viscous compressible fluid half-space and homogeneous isotropic, generalized thermoelastic diffusive half-space. The wave solutions in both the fluid and thermoelastic diffusive half-spaces have been investigated; and the complex dispersion equation of leaky Rayleigh wave motion have been derived. The phase velocity and attenuation coefficient of leaky Rayleigh waves have been computed from the complex dispersion equation by using the Muller's method. The amplitudes of displacements, temperature change and concentration have been obtained. The effects of viscosity and diffusion on phase velocity and attenuation coefficient of leaky Rayleigh waves motion for different theories of thermoelastic diffusion have been depicted graphically. The magnitude of heat and mass diffusion flux vectors for different theories of thermoelastic diffusion have also been computed and represented graphically.     

Response of a Bose-Einstein condensate of dipole excitons to static and dynamic perturbations

Studies of the interaction of a Bose-Einstein condensate of two-dimensional spatially indirect excitons with the static fields of impurities, surface acoustic waves, and elementary excitations of a degenerate electron gas have been reviewed. The effects of screening of charged impurities and absorption of a Bleustein-Gulyaev surface acoustic wave by an exciton condensate have been considered. Friedel oscillations of the exciton density in a hybrid electron-exciton system, which consists of spatially separated layers of condensed exciton gas and degenerate electron gas, have been studied. The lifetimes of quasiparticle excitations (electrons, plasmons, and bogolons) in the hybrid system have been calculated. The contributions to the effects under study from condensate and above-condensate particles have been determined. The properties of an excitonic insulator have been analyzed within the Bardeen-Cooper-Schrieffer model with a built-in dissipation-free current.     

Dispersion properties of surface polaritons at the high-temperature superconductor-insulator interface in the presence of dissipation

The dispersion and energy characteristics of surface polaritons at a high-temperature supercon-ductor-insulator interface have been studied taking into account the dissipation in both media. The dispersions have been found and the criteria for the existence of surface waves have been formulated for temperatures below the phase transition point. The frequency dependences of the depth of penetration of surface polaritons into each medium and their mean free paths have been determined. The characteristic frequencies near which the wave parameters of surface polaritons undergo substantial changes have been revealed.     

The luminescence properties of pesticides. I. Fluorescing and phosphorescing carbamates

The fluorescence and fluorescence excitation spectra of a number of pesticidal carbamates have been recorded at room temperature and at 77 K. The phosphorescence and phosphorescence excitation spectra of the same molecules, in EPA at 77 K, have been obtained. The phosphorescence lifetimes of three molecules have been determined using two different techniques. The fluorescence yields and decomposition yields have also been recorded. The data obtained are not only of basic interest but may be useful in environmental studies.     

On wave propagation in a random micropolar thermoelastic medium,second moments,and associated Green’s tensor

The couple stress theory developed by Eringen comprises granular materials as also composite fibrous materials. As such, micropolar materials present an inclusive model of composite materials. This article endeavors to study aspects of wave propagation in a random weakly thermal micropolar elastic medium. The smooth perturbation technique has been employed. The classical thermoelasticity has been used. Six different types of waves have been observed to propagate in the random interacting medium. Dispersion equations have been derived. The effects due to random variations of micropolar elastic and thermal parameters have been observed. Change of phase speed occurs on account of randomness. Attenuation coefficients for high-frequency waves have been computed. Second moment properties have been discussed with application to wave propagation in the random micropolar elastic medium. 36 + 1 components of the associated Green’s tensor have been computed. Integrals involving correlation functions have been transformed to radial forms. A special type of correlation function has been used to approximately measure effects of random variations of parameters.     

Theoretical Study on the Gain and Tuning Characteristics of Miniature Optically Pumped NH3 Submillimeter Laser

The gain and the tuning characteristics of miniature optically pumped super-radiant NH₃ submillimeter-wave gas laser have been studied theoretically based on the quantum density matrix equations. The density matrix equations of three-level quantum system have been solved, and the gain and the output density versus different frequency detuning of submillimeter laser and infrared pumping laser have been calculated respectively by means of iteration method. The characteristic curves corresponding to ideal monochromatic IR pumping model and broadened IR pumping model have been obtained. Meanwhile, the tuning and the nonlinear properties of the system have been revealed.     

Optical methods for the generation of terahertz radiation and subterahertz acoustics of solids

Various methods to increase the efficiency of the generation of broadband terahertz radiation based on optical rectification have been analyzed. The solutions of self-consistent optical terahertz equations have been studied using the inclined front technique. The effect of symmetric and asymmetric resonant impurity centers incorporated into a crystal has been examined. Transient and asymptotic stages of generation have been considered. Attention has been focused on the evolution of the spectra of both generated terahertz and input optic signals. One- and two-frequency generation modes have been discussed. Acoustic analogs that would provide the possibility of the generation of the gigahertz acoustic supercontinuum using subterahertz elastic signals in a solid have been analyzed. The main similarities and differences between terahertz optics and subterahertz acoustics have been revealed.     

An infrared spectroscopic study of tert-butyl peroxoesters

The infrared spectra of peroxoesters based on tert-butyl hydroperoxide and aliphatic acids, tert-butyl peroxobenzoate, and their nonperoxo analogs have been studied. The observed absorption bands have been assigned to the vibrations of individual bonds, the characteristic features of the structure of the peroxoester molecules have been investigated, and the force constants have been calculated. A set of absorption bands suitable for the identification and analysis of tert-butyl peroxoesters based on aliphatic acids has been proposed.     

Calculation of the intensity of Touschek electrons in the VEPP-4M storage ring

Formulas for calculating the intensity of intrabeam scattering of electrons in the Born approximation for the one- and two-dimensional collision models have been obtained for the nonrelativistic and relativistic cases. The Baier-Katkov-Strakhovenko two-dimensional relativistic model with Coulomb corrections has been analyzed. Formulas in the ultrarelativistic limit have been obtained using this model. Different models have been compared. The intensities of Touschek electrons and the polarization contribution have been calculated under the conditions of the detection of scattered particles at the VEPP-4M storage ring. The calculations have been compared to experimental data.     

Synthesis,experimental and theoretical analysis,and antiproliferative activity of 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate

In this study 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (MPAEMA) has been synthesized and characterized experimentally (FTIR, NMR). Theoretically, physical, electronic and vibrational properties of MPAEMA molecule have been investigated using density functional theory (DFT) calculations at B3LYP/6-311++G(d,p) basis set. Bond distance, FTIR spectrum, NMR spectra and vibrational frequencies have been carried out. The calculated FTIR and NMR spectra of the headline molecule from the DFT have been compared with the measured ones, and good results have been obtained. UV spectrum characteristics and the electronic properties, like frontier orbitals, and band gap energy of MPAEMA have also been recorded by time-dependent (TD-DFT) method based on optimized structure with different solvent. The experimental results have been compared with theoretical values. Both experimental and theoretical methods have shown that the compound has successfully been synthesized. Cytotoxicity of MPAEMA has been investigated by XTT cell proliferation assay. IC50 values of MPAEMA have been identified as 1.8 mM on HeLa cell line.     

ICP－AES测定蔬菜中18种矿物元素的研究

本文探讨了ＩＣＰ－ＡＥＳ测定蔬菜中１８种矿物元素的方法，选择了合理测试条件。用国家计量局批准的ＧＢＷ０８５０４甘蓝标准物质核对了其中十种元素，得到满意结果。并用该法进行了样品分析，方法简便、快速。     

Selective spectroscopy of tunneling transitions between the Landau levels in vertical double-gate graphene–boron nitride–graphene heterostructures

The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green’s function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.     

飞秒激光器的相位薄膜

论述了飞秒激光器的相位补偿特点，讨论了采用位薄膜作为补偿晶体的色散和相位自调制的飞秒激光器，并对相位薄膜进行了理论设计。     

Ab initio crystal orbital calculations on polyacetylene-polyethylene copolymers

The band structures of polyacetylene-polyethylene copolymers of various compositions have been calculated. The results have been compared to the band structures of pure polyacetylene and polyethylene, and possible implications for molecular electronic devices have been discussed.     

Bose-Einstein condensate of cavity exciton polaritons in a trap

The properties of traps for exciton polaritons in a semiconductor microcavity with an embedded quantum well have been considered. The behavior of the two-component Bose-Einstein condensate of photons and excitons described by the coupled system of Gross-Pitaevskii equations has been investigated. The analytical solutions for weak-confinement traps have been found in the Thomas-Fermi approximation. In the case of strong confinement, the behavior of the condensate has been investigated and constraints on the possible values of the chemical potential of the system have been obtained. The wavefunctions and generally different spatial profiles of the coupled photon and exciton condensates have been found.