硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

Influence of electron energy distribution on helium recombining plasma diagnostics using line emissions

The influence of electron energy distribution on helium recombining plasma diagnostics is investigated using a helium collisional‐radiative model. The population densities of excited helium atoms are calculated for Maxwellian and non‐Maxwellian distribution plasma cases. In the case of the Maxwellian distribution plasma, the electron temperature and electron density determined by the Boltzmann plot method agree well with the input plasma parameters. On the other hand, it is indicated that the electron temperature and electron density are significantly underestimated in the bi‐Maxwellian distribution plasma case, even though the density of the hot electron components is three orders smaller than that of the bulk electrons. This result indicates that in a non‐Maxwellian helium recombining plasma, evaluation of the particle balance based on line emissions from excited helium atoms would be difficult because the reaction rate of atomic and molecular processes is strongly dependent on the electron temperature and density.     

Calculation of energy characteristics of adsorption of metals

Within the framework of the electron density functional, a technique is developed for calculation of the adsorption energy and variation in the electron work function for metal substrates due to metal atom adsorption. The corrections to the local density approximation, which are associated with non-uniformity of the electron density in the subsurface region and discontinuous ion charge distribution over the crystal lattice sites, are included into consideration. It is shown that adsorption of alkali metal atoms results in lower electron work function, while that of transition metals (cobalt, iron, and chromium) might both decrease and increase the electron work function. Formation of a variety of adsorption structures from metal atoms depending on the temperature is discussed. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 14–19, July, 2007.     

Electron spin torque in atoms

The spin torque and zeta force, which govern spin dynamics, are studied by using monoatoms in their steady states. We find nonzero local spin torque in transition metal atoms, which is in balance with the counter torque, the zeta force. We show that d-orbital electrons have a crucial effect on these torques. Nonzero local chirality density in transition metal atoms is also found, though the electron mass has the effect to wash out nonzero chirality density. Distribution patterns of the chirality density are the same for Sc–Ni atoms, though the electron density distributions are different.     

Structure Sensitive Reaction Channels of Molecular Hydrogen on Silicon Surfaces

The ability of the Si(001) surface to adsorb H2 molecules dissociatively increases by orders of magnitude when appropriate surface dangling bonds are terminated by H atoms. Through molecular beam techniques the energy dependent sticking probability at different adsorption sites on H-precovered and stepped surfaces is measured to obtain information about the barriers to adsorption, which decrease systematically with an increase in coadsorbed H atoms. With the help of density functional calculations for interdimer adsorption pathways, this effect is traced back to the electronic structure of the different adsorption sites and its interplay with local lattice distortions.     

Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals

In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.     

No enhanced electron emission from high-density atomic collision cascades in metals

Ion-induced secondary electron emission was studied for vanadium and niobium cluster ions at incident energies between 12.5 and 25 keV. The number of electrons ejected per incident atomic particle was found to be solely a function of the velocity, being independent of the number of atoms in the cluster. In spite of the extremely high energy densities created by cluster ion impact, there is no enhanced electron emission from collision spikes. This is discussed in terms of energy coupling between the system of lattice atoms and that of the electrons in the solid.     

Nichtgleichgewichtsdichten inhomogener Plasmen mit Photoabsorption

The electron and population densities in nonequilibrium plasmas are computed. For these computations rate equations dependent on geometrical dimensions were used. Such rate equations result if the unknown radiation intensity is eliminated. This is achived by using the radiative transport equation. Our density computations are valid for a quasi neutral plasma. The total pressure or the density of the heavy particles and the distribution of the electron energy have to be assumed. For homogeneous plasmas the inelastic collision processes and the radiation processes are considered. For inhomogeneous plasmas the diffusion processes of the excited atoms are considered in addition to the collision and radiation processes. Using this method of calculation the electron and population densities of a cesium plasma are computed. We assumed maxwellian distributions and a total pressure of 1 Torr.     

The zero-point energy in the molecular hydrogen crystal

We propose a modified Einstein approximation to describe zero-point energy vibrations in a quantum crystal. Our aim was to develop a computationally cheap tool suitable for lattice structure optimisation. As in the classical Einstein model the representative atom vibrates in an effective potential due to the surrounding atoms of the crystal; the atoms however are not strictly placed at the positions corresponding to the crystal potential energy minima but their positions are described by the quantum mechanical density distributions. The effective potential computed that way is suitable for the application in solid para-hydrogen in contrast to the normal (unmodified) Einstein approximation. We compute the cohesive energy of the para-hydrogen crystal and perform lattice structure optimisation. The hexagonal closed packed is more stable than the fcc closed packed lattice and the lattice constants obtained are in very good agreement with the experimental values.     

Energy losses of muons, pions, protons, and deuterons channeled in Si

The energy loss of positive muons, pions, protons, and deuterons channeled in Si crystals has been investigated by computer simulation. The model considers the individual trajectories of particles inside the target and calculates the electronic energy loss for each particle history. The results show important differences in the energy loss distributions, stopping powers, and straggling values for low and intermediate energies, as a consequence of channeling effects.     

Platinum–nickel alloy catalysts for fuel elements

Within the framework of the methods of the electron density functional and the ab initio pseudopotential, the spatial distributions of density of valence electrons and the electron energy spectra were obtained for platinum-based films with supplement atoms of the second metal, action of mechanical stress and oxygen atoms. The most critical factors for increase of the catalyst activity during oxidization of methanol are mechanical stress and dissociated oxygen.     

Particle confinement and density profile behaviour on HL-1M

In this paper the density profile behaviour and the particle confinement operation regime on HL-1M have been studied under the pellet injection (PI), supersonic molecular beam injection (SMBI), gas puffing (GP) and lower hybrid current drive experimental situations. The relationships between density profile, particle confinement time and edge safe factor have been explored. The density profile, which is measured by six-channel far-infrared ray laser interferometer has been analysed by using the peaking coefficient calculation code. Changes of the outward and inward diffusion velocities before and after the peaking of the central density profile have been calculated using the global particle balance equations. The particle confinement operation regimes have been discussed. The peaking density profile can be easily obtained under the condition of efficient fuelling. In ohmic discharges, confinement time increases as the peaking density profile factor rises, and is saturated at a critical value related to the fuelling efficiency. The particle confinement time of SMBI lies between the values of GP and PI, and its value is about 3-5 times of the energy confinement time.     

New form for the Coulomb potential in ordering alloys

A method of constructing the Coulomb potential in substitutional alloys with arbitrary positions of atoms of different species in the crystal lattice sites is suggested. The electron density distribution in the crystal is written as the sum of spherical distributions of electrons in the free atom. The work is carried out for longrange ordered alloys, though it can be easily generalized to short-range ordered alloys.     

Geschwindigkeitsverteilung,Teilchendichte, transversale Driftgeschwindigkeit und Energiedichte des Neutralgases in der Freifallsäule unter Berücksichtigung der „Neutralgasaufzehrung”︁ durch die Ionisationsvorgänge

A neutral gas rarefaction caused by ionization processes occurs in the plasma of the low pressure gas discharges. The velocity distributions, the particle density, the transversal drift velocity and the energy density of the neutral gas are calculated both for the plane and for the cylindrical positive column under free fall conditions. The neutral gas rarefaction is taken into account. It is shown, that the velocity distributions is non-Maxwellian and anisotropic. The pressure tensor is anisotropic, too. Particle density and energy density of neutral gas decrease with increasing electron density and electron temperature relatively homogeneously over the cross section of the column. Only, if the degree of ionization is high, these densities are much smaller near the axis than at the wall. Decreasing neutral gas temperature causes a similar change in the particle density profile as increasing electron density and electron temperature do. The transverse neutral gas pressure decreases from the axis to the wall in all cases. In the steady-state column an upper limit exists for the transverse particle current density of the neutral gas and of the ion gas. This limit depends on the gas temperature, the filling pressure and the atomic mass of the filling gas. In the appendix the Boltzmann equation is given in a form, which is suitable to investigate cylindrical problems not only for simple examples.     

Femtosecond optical investigation of electron–lattice interactions in an ensemble and a single metal nanoparticle

Electron–lattice energy exchange is investigated in an ensemble of silver nanoparticles of mean diameter 9 nm and in a single 30-nm particle using a femtosecond pump–probe technique. The dependences of the measured transient transmission change and of the electron energy loss kinetics on the excitation amplitude are compared to the results of numerical simulations of nonequilibrium electron relaxation and of the two-temperature model. The good agreement between the theoretical and experimental data indicates that, for the studied low particle density samples, hot-electron cooling is dominated by electron–lattice coupling in a nanoparticle both for weak and large electron heating with a minor influence of their surrounding environment (glass or polymer matrix). PACS 78.47.+p; 42.65.-k; 73.20.Mf     

Electron stimulated desorption of neutral species from (100) KCl surfaces

Composition changes of a (100) KCl surface bombarded by 1 keV electrons have been studied by Auger electron spectroscopy. Intensity ratios of characteristic alkali and halogen Auger lines were monitored as a function of target temperature and beam current density. In addition, for the first time angle-resolved energy distributions of electron desorbed K and Cl atoms were measured using mass-analyzed time of flight techniques. For temperatures higher than about 100°C, a near-stoichiometric surface composition was obtained and a significant non-thermal component was observed in the kinetic energy distributions of Cl atoms emitted normal to the (100) surface. These results can be interpreted in terms of new concepts regarding the excitonic mechanism of electron stimulated desorption (ESD).     

Effect of vacancy charge state on positron annihilation in silicon

The charge-state-dependent lattice relaxation of mono-vacancy in silicon is studied using the first-principles pseu- dopotential plane-wave method. We observe that the structural relaxation for the first-neighbor atoms of the mono-vacancy is strongly dependent on its charge state. The difference in total electron density between with and without charge states in mono-vacancy and its relevant change due to the localized positron are also examined by means of first-principles simu- lation, demonstrating the strong interplay between positron and electron. Our calculations reveal that the positron lifetime decreases with absolute charge value increasing.     

Sputtered atom transport processes

It is noted that the transport of sputtered atoms can be described in terms of three pressure regimes: low pressure, where no collisions occur during the trajectory of the atom; intermediate pressure, where the atom undergoes perhaps several collisions but does not completely thermalize; and high pressure, where the sputtered atom effectively stops and begins a density-gradient-driven conventional gas-phase diffusion process. The intermediate region is the most complicated to model, given the dependence of the energy on the collision cross-section, the various distributions in energy and angle of the sputtered atoms, and the extended nature of most sputtering sources. Experimental studies reported here have measured the transport probability by observing the distribution of atoms around a chamber following sputtering. The transport is found to be quite dependent on the mass of both the sputtered atom and the background gas, as well as the particle density and geometry of the vacuum system. A strong effect of sputtered-atom-induced gas rarefaction has also been observed. This results in power-dependent transport of sputtered atoms, and as a result may also lead to power-dependent compositional variation in alloy depositions. The general result is that high discharge powers tend to correlate with lower power operation at a significantly lower operating pressure than had been assumed