W_n Ni_m(n+m≤7;m=1,2)团簇电子结构与光谱性质的理论研究

采用密度泛函理论(DFT)中的B3PW91方法在LANL2DZ基组水平上对WnNim(n+m≤7;m=1,2)团簇的各种可能构型进行了几何结构优化,得出了它们的基态构型,并对其NBO、振动频率、光谱和极化率进行了理论研究.研究结果表明:W,Ni原子内部杂化现象较强,而在W-Ni原子之间杂化较弱;在W和Ni相互作用形成合金团簇的过程中,发生原子间的电荷转移,使得合金团簇中大多数Ni原子带正电荷W原子带负电荷;从光学上分析显示,W6Ni团簇的IR和Raman谱中的振动峰最多,W5Ni2的IR和Raman谱中的振动峰最强,W2Ni的IR谱中只有一个较强峰值;WnNim(n+m≤7;m=1,2)团簇中原子间的成键相互作用随W成分的增加而增强.     

Runaway of electrons in dense gases and mechanism of generation of high-power subnanosecond beams

New understanding of mechanism of the runaway electrons beam generation in gases is presented. It is shown that the Townsend mechanism of the avalanche electron multiplication is valid even for the strong electric fields when the electron ionization friction on gas may be neglected. A non-local criterion for a runaway electron generation is proposed. This criterion results in the universal two-valued dependence of critical voltage U _cr on pd for a certain gas (p is a pressure, d is an interelectrode distance). This dependence subdivides a plane (U _cr , pd) onto the area of the efficient electron multiplication and the area where the electrons leave the gas gap without multiplication. On the basis of this dependence analogs of Paschen’s curves are constructed, which contain an additional new upper branch. This brunch demarcates the area of discharge and the area of e-beam. The mechanism of the formation of the recently created atomospheric pressure subnanosecond e-beams is discussed. It is shown that the beam of the runaway electrons is formed at an instant when the plasma of the discharge gap approaches to the runaway electrons is formed at an instant when the plasma of the discharge gap approaches to the anode. In this case a basic pulse of the electron beam is formed according to the non-local criterion of the runaway electrons generation. The role of the discharge gap preionization by the fast electrons, emitted from the plasma non-uniformities on the cathode, as well as a propagation of an electron multiplication wave from cathode to anode in a dense gas are considered.     

WnNim(n+m=8)团簇结构与电子性质的理论研究

采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对W_nNi_m(n+m=8)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能、Wiberg键级(WBI)、磁学性质、NBO进行了分析,结果表明:团簇随着W原子数的增多,稳定性增强,n≥5时,结构中都含有纯钨团簇的结构基元;W-W键级高于W-Ni键和Ni-Ni键;W₅Ni₃,W₆Ni₂团簇发生了"磁矩猝灭"的现象;在W,Ni原子内部,轨道电荷发生了转移,产生了"轨道杂化"现象,W,Ni原子之间也发生了电荷转移形成了较强的化学键. 关键词： nNi_m(n+m=8)团簇')" href="#">W_nNi_m(n+m=8)团簇 几何结构 电子性质 密度泛函理论     

磁性和非磁性元素掺杂的自旋梯状化合物Sr_(14)(Cu_(0.97)M_(0.03))_(24)O_(41)(M=Zn,Ni,Co)的结构和电输运性质

利用固相反应法制备了Sr14Cu24O41及其系列B位掺杂Sr14(Cu0.97M0.03)24O41(M=Zn,Ni,Co)的样品.X射线衍射分析显示,所有样品均为纯相,晶格常数a与c没有明显的变化;Zn掺杂样品晶格常数b没有明显变化,而Ni,Co掺杂样品晶格常数b分别稍有增加.选区电子衍射研究揭示:磁性元素Ni,Co及非磁性元素Zn掺杂,可能主要替代了Sr14Cu24O41结构中自旋链上的Cu原子,从而影响了自旋链上的dimer排列,破坏电荷有序超结构.电输运测量显示:Zn2+,Ni2+,Co3+离子掺杂样品的电阻率降低,但仍体现半导体行为,所有的掺杂样品都存在一个渡越温度Tρ,当TTρ时,其导电机理是以单空穴热激发导电占主要地位,在TTρ时,配对的局域化空穴的一维变程跳跃导电占主要优势;在相同的掺杂量下,非磁性元素Zn掺杂对电阻率值的影响大于磁性元素Ni,Co掺杂的影响,而磁性元素Ni,Co掺杂对渡越温度Tρ的影响大于非磁性元素Zn掺杂的影响.     

密度泛函理论研究BnNi(n=6—12)团簇的结构和磁性

基于第一性原理,用密度泛函理论中的广义梯度近似(generalized gradient approximation,GGA)方法,在充分考虑自旋多重度的前提下,优化并得到了B_n(n=6—12)和B_nNi(n=6—12)团簇的平衡构型,按照能量最低原理确定其基态结构. B_n团簇的计算结果与已有的理论结果相一致. 当Ni原子掺杂在B_n团簇 关键词： nNi团簇')" href="#">B_nNi团簇 基态结构 磁性     

Atomic-emission spectrum analysis of soil

A method of the atomic-emission spectrum analysis of soil has been developed for control of the accumulation of technogenic impurities in environmental objects. A sample, after calcination at 550°C, is evaporated in an arc discharge. Spectra are recorded by a DFS-8 spectrograph. Simultaneously, determination is made of Li, Ba, Sr, Cu, Zn, Cr, Ni, Co, Pb, Bi, Mo, V, Ge, Ga, Y, Nb, Sn, Cd. For the majority of the elements the detection limits are lower than their percent abundance in the crust and their maximum permissible concentrations. Institute for Single Crystals, National Academy of Sciences of Ukraine, 60, Lenin Ave., Khar'kov, 310001, Ukraine. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 3, pp. 396–399, May–June, 1997.     

On the use of Fourier-transformed Compton profile for the determination of band occupancies in certain solids

The Pattison-Williams method of using Fourier-transformed Compton profiles for obtaining Fermi momenta in simple metals, is extended to set up a scheme for inferringd orf band occupancies in transition metals, rare earths etc. CP measurements are reported for Ni,α-Mn andβ-Mn and then the new scheme is applied to obtain 3d occupancies in these systems. Some comments on the use of this method for other systems are also made.     

密度泛函理论研究CO与Nin（n=1—6）团簇的相互作用

采用密度泛函理论对CO吸附在镍团簇表面进行了系统研究.结果表明,Ni_nCO团簇的最低能量结构是在Ni_n团簇最低能量结构的基础上吸附CO生长而成,CO的吸附没有改变Ni_n团簇的结构;CO分子在Ni_n团簇表面发生的是非解离性吸附,与优化的CO键长（0.1138?nm）相比,吸附后C—O键长变长（0.1180—0.1214?nm）,表明吸附后C—O键被削弱,CO分子被活化.自然键轨道分析表明,CO分子只与最近邻的Ni原子发生相互作用;CO分子与Ni原子相互作用的本质是CO分子内的杂化轨道与Ni原子3d, 4s, 4p轨道相互作用的结果. 关键词： nCO团簇')" href="#">Ni_nCO团簇 n团簇')" href="#">Ni_n团簇 平衡结构 电子性质     

NiMgn(n=1—12)团簇的第一性原理研究

采用基于密度泛函理论(DFT)中的广义梯度近似 (GGA),在考虑自旋多重度的情况下,对NiMg_n(n=1—12)团簇进行了构型优化,频率分析和电子性质计算.结果表明：n=1,2时,体系的基态为自旋三重态,n≥3时,为单重态;Ni原子掺杂使主团簇结构发生了明显变化. n≤8时,三角双锥,四角双锥结构主导着NiMg_n基态团簇的生长行为; n在9—12之间时,主团簇Mg_n+1(n=1—12)的基于三棱柱构型的基态演化行为发生了一定程度的改变;n≥6时,Ni原子陷入了主团簇内部;掺杂使体系的平均结合能增大,能隙减小;n=4,6,10是团簇的幻数;不同尺寸团簇的s, p, d轨道杂化中,Ni原子3d, 4p成分所起作用不同; NiMg₆基态结构具有很高的对称性(O_h),很好的稳定性和化学活性,能隙仅为0.25eV. 关键词： n团簇')" href="#">NiMg_n团簇 几何结构 稳定性 化学活性     

Transverse electron focusing as a way of studying phonon kinetics. Turbulence of phonon flow

Novel techniques have been created for studying phonon kinetics. A supersonic conduction electron flux is used to produce a phonon flux. Transverse electron focusing (TEF) is applied for checking the electron gas affected by phonons. A turbulent regime of phonon flow-phonon flux step broadening-reveals itself as step broadening of non-equilibrium electron flux.     

Proton and alpha radioactivity of very neutron deficient Te,I, Xe and Cs isotopes,studied after electrostatic separation

In fusion reactions of⁵⁸Ni beams with⁵⁴Pe and⁵⁸Ni target nuclei neutron deficient evaporation residues have been produced and separated from the beam in an electrostatic deflector with large acceptance. The recoil nuclei were implanted and detected in an array of 100 PIN photodiodes, where also their particle decays were recorded. The assignment of the 0.81 MeV proton line to the decay of¹⁰⁹I could be experimentally proven by the observation, that it is followed by the 3.31 MeV alpha emission from¹⁰⁸Te. A proton decay from¹¹²Cs was not observed. The decay energies of a number of known emitters have been measured with better precision.Dedicated to Prof. Dr. P. Kienle on the occasion of his 60th birthday     

Study of relaxation processes in monomolecular films by the step compression experiment

Maxwell's displacement current flowing through a metal electrode/air gap/Langmuir monolayer was detected. MDC experimental results obtained during a step compression mode are presented and contrasted with the Debye-Brown rotational model. As an alternative approach a theoretical model based on an analogy with a nonideal gas of polar molecules is derived from Lagrange's equation of motion.     

Gentle perturbations of the free Bose gas. I

It is demonstrated that the thermal structure of the noncritical free Bose gas is completely described by certain periodic generalized Gaussian stochastic process or equivalently by a certain periodic generalized Gaussian random field. Elementary properties of this Gaussian stochastic thermal structure are established. Gentle perturbations of several types of the free thermal stochastic structure are studied. In particular, new models of non-Gaussian thermal structures are constructed and a new functional integral representation of the corresponding Euclidean-time Green functions is obtained rigorously.     

Quantum diffusion

Basic ideas and results which characterize quantum diffusion of defects in quantum crystals like solid helium as a new phenomenon are presented. Quantum effects in such media lead to a delocalization of point defects (vacancies, impurities etc.) and they turn into quasiparticles of a new type—defectons, which are characterized not by their position in the crystal lattice but by their quasimomentum and dispersion law. Defecton-defecton and defecton-phonon scattering are considered and an interpolation formula for the diffusion coefficient valid in all interesting temperature and concentration regions is presented. A comparison with the experimental data is made. Some alternative points of view are discussed in detail and the inconsistency of the Kisvarsanyi-Sullivan theory is shown.     

Numerical study of cusptron tube with an anti-coaxial-magnetron-type waveguide circuits

A new kind of mm-wave cusptron tube with anti-coaxial-magnetron-type wall structure is proposed. The dispersion equation of its RF circuit and the coupled resonant interaction equations of electrons with the waveguide mode fields are derived. A numerical simulation of the non-linear interaction process is carried out. It is found that in the cusptron tube proposed here, there may exists a new energy conversion mechanism with higher efficiency than that of conventional cusptron. Numerical results also show that the saturation efficiency for this mechanism is not sensitive to the applied dc magnetic field Bo. The saturation efficiency as the function of operation parameters, such as magnetic field Bo and electron voltage V, and the geometry of waveguide circuit is numerically illustrated. From that, the optimized design parameters for anti-coaxial-magnetron-type cusptron can be determined.     

Ion flux's pressure dependence in an asymmetric capacitively coupled rf discharge in NF<Subscript>3</Subscript>

Starting from an analytical macroscopic/phenomenological model yielding the self-bias voltage as a function of the absorbed radio-frequency (rf) power of an asymmetric capacitively coupled discharge in NF₃ this paper studies the dependence of the ion flux onto the powered electrode on the gas pressure. An essential feature of the model is the assumption that the ions' drift velocity in the sheath near the powered electrode is proportional to E ^α, where E=−ΔU (U being the self-bias potential), and α is a coefficient depending on the gas pressure and cross section of elastic ion-neutral collisions. The model also considers the role of γ-electrons, stochastic heating as well as the contribution of the active electron current to the global discharge power balance. Numerically solving the model's basic equations one can extract the magnitude of the ion flux (at three different gas pressures) in a technological etching device (Alcatel GIR 220) by using easily measurable quantities, notably the self-bias voltage and absorbed rf power.     

高电荷态Ar~(17+)离子在表面以下过程中发射X射线分支比及各分支能量的研究

对低速高电荷态Ar17+离子在与不同金属靶相互作用过程中放出的Ar离子K壳X射线的Kβ/Kα分支比及各分支K线平均能量进行了理论研究.在文献[28,29]的基础上,通过对实验数据的分析,得到了0.3—0.8玻尔速度之间的Ar17+离子与Be,Al,Ni,Mo,Au等金属相互作用过程中入射离子发出的X射线分支比及各分支平均能量.理论上,基于导带电子俘获模型和级联跃迁模型,建立耦合方程组,以解释实验主要结果,理论结果与实验符合较好.在此基础上讨论了低速高电荷态Ar17+离子在金属表面以下的空心原子形成及退激发过程中发射K壳X射线的物理图像.     

Statistical and neural net methods for automatic glaucoma diagnosis determination

Two new computer diagnostic methods for the automatic determination of glaucoma diagnosis are presented and compared in this paper: the statistical method and the neural net method. Both introduced methods evaluate colour glaucomatous changes within the optic disc area. The mentioned colour changes are numerically represented using a suitable image analysis process. Next, the investigated eye is classified to three defined glaucoma-risk classes with different reliability of the diagnosis determination. The verification and the reliability comparison of both studied methods are performed by virtue of the application of this methods to a set of normal healthy optic disc images and a set of glaucomatous optic disc images.     

A thermodynamic approach to mechanical stability of nanosized particles

Thermodynamic stability conditions for nanoparticles (resulting from non-negativity of the second variation of the free energy) have been analyzed for two cases: (i) a nonvolatile nanosized particle with the size-dependent surface tension; (ii) the limiting case of larger objects when the surface tension takes its macroscopic value. It has been shown that the mechanical stability of a nanoparticle, i.e. its stability relative to the volume fluctuations, is defined by an interplay between the excess (“surface”) free energy and the volumetric elastic energy. According to the results obtained, noble gas clusters and metal nanoparticles satisfy the mechanical stability condition. At the same time, water nanodrops, as well as nanoparticles presented by nonpolar organic molecules, correspond to the stability limit. Among the investigated systems, the stability condition is not carried out for n-Pentane clusters.     

Dielectric properties and specific conductivity of armenian natural clinoptilolite irradiated by electrons

The results of dielectric properties and direct current specific electric conductivity measurements in Armenian natural clinoptilolite samples are presented. Electron irradiation with energy 8 MeV and thermal treatment of samples are performed to elucidate possible enhancement mechanisms of clinoptilolite parameters. The results are discussed on the basis of new point structural defects formation and recombination of initial ones in samples. It was shown that the irradiation dose of 3·10¹⁶ el/cm² is critical for natural zeolite structural change, which is manifested by significant changes in dielectric properties and other characteristics. The samples subjected to high temperature heating after electron irradiation, in comparison with an unquenched one, have a significantly higher (about an order of magnitude) value of specific conductivity.