Structural, electronic, vibrational, and elastic properties of SWCNTs doped with B and N: an ab initio study

A microscopic model is developed in order to analyse the effects of dissipations on single-photon transport in a coupled cavity array where one of the cavities is coupled to a three-level atom and both cavities and the three-level atom are coupled to an external environment. By employing the quasi-boson approach, the single-photon transmission and reflection amplitudes are found exactly for the Ξ-type, V-type and Λ-type three-level atoms. We focus on the dissipation properties in the case of the Λ-type system. Comparing the dissipative case with the nodissipative one, it can be found that the dissipations of the cavities and the Λ-type three-level atom significantly affect the transmission amplitude of single-photon transport. Whether the atom is in tune with the resonant frequency of the cavity or not, incomplete reflection is mostly caused by atom dissipation near the middle dip of the single-photon transport spectrum, while reduced transmission appears to be mainly controlled by cavity dissipation. Dissipations broaden the line width of the single photon transport spectrum.     

Electronic structure of Al clusters containing 3 d impurity atoms: Fe, Co, and Ni

The size dependence of the electronic structure of Al clusters containing 3d impurity atoms, Fe, Co and Ni, has been self-consistently calculated within the model of an atom built-in in a spherical jellium cluster and the local-density functional theory. It is found that the electronic structure of Al jellium clusters containing an impurity 3d atom at the center periodically changes with an increase in cluster size.     

中高能正电子被CO，HCl，NH3及SiH4散射的总截面

利用可加性规则，使用Hartree-Fock波函数，采用由束缚原子概念修正过的复光学势(由静电势、极化势及吸收势三部分组成)，在30—3000eV内对正电子被CO，HCl，NH₃和SiH₄散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算结果进行了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结果与实验结果的符合程度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很多.因此，在复光学势中采用束缚原子概念可提高正电子被分子散射的总截面的计算准确度. 关键词： 正电子散射 可加性规则 束缚原子 总截面     

Collision-energy-resolved Penning ionization electron spectroscopy of styrene, 2-vinylpyridine, and 4-vinylpyridine with He*(23S) metastable atoms

Collisional ionization of styrene (phenylethylene), 2-vinylpyridine, and 4-vinylpyridine with metastable He*(2³S) atoms were studied by means of collision-energy/electron-energy resolved two-dimensional Penning ionization electron spectroscopy. Collision energy dependence of partial ionization cross-sections, which reflects the anisotropic interactions between a He*(2³S) atom and the target molecules, indicates that attractive interaction for the out-of-plane access of a He*(2³S) atom to phenyl group is stronger than that for the out-of-plane access to vinyl group. Moreover, it was found for vinylpyridines that the attractive interaction around π electrons became weaker than that for styrene, and that the attractive interaction for the in-plane access to the nitrogen atom is stronger than that for out-of-plane π-directions. However, in 2-vinylpyridine, the hydrogen atom of vinyl group prevents a He*(2³S) atom from approaching to the nitrogen atom along in-plane directions, and thus the attractive interactions around the nitrogen atom were shielded by the vinyl group. The experimentally observed anisotropic interactions were qualitatively supported with ab initio model interaction potential calculations between a Li (He*(2³S)) atom and the target molecule. Concerning with electronic structures of investigated molecules, the assignment of Penning ionization electron spectrum for 4-vinylpyridine was discussed on the basis of different behavior of collision-energy dependence of partial ionization cross-sections, and the satellite ionization band in Penning ionization electron spectra was also reported for styrene.     

ELECTRONIC STRUCTURE AND CRYSTALLINE ELECTRIC FIELD IN Rco5(R= Y,La, Ce,Pr, Nd,Sm, Gd,and Tb)

Self consistent charge and spin polarized local spin-density approximation functional theory calculations based on the discrete variational method have been performed for RCo₅(R=Y, La, Ce, Pr, Nd, Sm, Gd, and Tb) compounds. The partial density of states of the Pr atom in the PrCo₆Co₁₂ cluster is established to be strikingly similar to that of the Ce atom in the CeCo₆Co₁₂ cluster, supporting the suggestion that the Pr atom is valence fluctuating. The radii ＜r_4f＞ and ＜r₄f²＞ of the 4f electrons of the R atom from La to Tb, except Ce, show the lanthanide contraction. The crystalline electric field (CEF) parameter A⁰₂ at the R site is calculated using a real charge distribution ρ(R) in the cluster, except for Pr and Nd, and is in agreement with that evalu ated based on the single-ion model. This result shows that the CEF parameter A⁰₂ is mainly determined by the near electronic structure. There exists a hybridization in a certain degree between the light rare-earth R-4f and Co-3d orbitals in some single-electron-molecular-orbitals, which are n ear the Fermi energy level and occupied by electrons. For light rare-earths the R-4f electrons in R Co₆Co₁₂(R=Y, La, Ce, Pr, Nd, and Sm) clu sters are not localized entirely and a small amount of the R-4f electrons have itinerant properties.     

Energetics,electronic structure,and positron annihilation studies of carbon-vacancy complexes in iron

Using the density functional theory and the embedded cluster model, we have calculated the energetics of carbon-vacancy complexes in Fe as a function of distance separating the carbon atom(s) and the vacancy along different crystallographic directions. Carbon is found to prefer off-center sites from the vacancy and maintains a constant distance of approximately 3.35a ₀ from the nearest Fe atom(s) independent of its direction from the vacancy center. This distance agrees closely with that in stoichiometric Fe₃C. Our results suggest that the equilibrium site of carbon is one where it is coordinated to three Fe atoms in its nearest neighbor shell. Further decoration of vacancies by more than one carbon atom has been found to be energetically favorable. The binding of carbon to iron atoms is not caused by charge transfer between the atoms, but rather has a magnetic origin. Positron lifetimes at vacancies and vacancy-carbon complexes have also been calculated for various configurations. Our results are in general agreement with experiment.     

Total cross sections for scattering of electrons from O2, H2O, H2, O3, CO and CO2 at 100－2000eV

A complex optical model potential rewritten by the concept of bonded atom, which considers the overlap of electron clouds, is employed to calculate the total cross sections for electron scattering from several simple molecules (O_2, H_2O, H_2, O_3, CO and CO_2) consisting of C, H and O atoms in an incident energy range of 100－2000eV by the use of the additivity rule at Hartree－Fock level. In the study, the complex optical potential composed of static, exchange, correlation polarization plus absorption contributions firstly uses the bonded-atom concept. The quantitative molecular total cross section results are compared with experimental data and with the other calculations wherever available and good agreement is obtained. It is shown that the additivity rule along with the complex optical model potential rewritten by the concept of bonded atom can be used successfully to calculate the total cross section of electron－molecule scattering above 100eV, whereas the rule together with the complex optical model potential not rewritten by the concept of bonded atom is only successfully used above 300－500eV. So, the introduction of the bonded-atom concept in the complex optical potential can improve the accuracy of the total cross section calculations.     

Quadrupole coupling constants and isomeric Mössbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis of the quality of the calculations that employ pseudo-potentials and all-electron basis sets for the halogen compounds was carried out. The zero order regular approximation (ZORA) method is shown to be a viable alternative for the calculation of halogen coupling constants in molecules. In addition, the ZORA model, in contrast to the pseudo-potential model, leads to realistic values of all metal nuclear quadrupole coupling constants. From Klopman’s approach, it follows that the relationship between the electrostatic bonding and covalent depends on the nature of the central atom. The results on Mössbauer chemical shifts are also in a good agreement with the coordination number of the central atom.     

Solution of selfconsistent equations for superconducting glasses: a new universal ratio,critical exponent β=1, and behaviour in magnetic fields

A new two step oxidation model is proposed that describes the mechanism of internal oxidation of the non-noble impurities antimony and indium in silver. We have found that internal oxidation at 550 K leads to the formation of isolated SbO₂ or InO₂ molecules, respectively. The commonly used model of Wagner treats the oxidation as a one step process, which means that in the case of antimony and indium two oxygen atoms must be trapped effectively in one step. Assuming a trapping radius of one lattice constant this model predicts an oxidation front that is much steeper than observed experimentally. The two step oxidation model assumes that first one oxygen atom is trapped at the non-oxidized impurity to form a relatively unstable complex. If within the lifetime of this complex a second oxygen atom is trapped, a stable and completely oxidized complex is formed in the silver matrix. The two step oxidation model predicts the shape of the oxidation front during internal oxidation at 550 K of antimony or indium in silver single crystals correctly, when a dissociation energy of 0.60(5) eV for the unstable complex is taken.     

Theoretical models of the negative ionization of hydrogen on clean tungsten,cesiated tungsten and cesium surfaces at low energies

The formation of negative hydrogen ions by scattering protons from a metal surface is described with two models: a probability model and an amplitude model. In both models the electron motion is described quantum mechanically and the nuclear motion classically. However, in the probability model the time evolution of the ionization probability is considered, while in the amplitude model the time evolution of the corresponding wave function amplitude is considered. The electron affinity level of an atom close to the metal is lowered by means of image forces and broadened due to resonant transition of an electron between te conduction band of the metal and the valence shell of the atom. The calculated position of the affinity level and the transition rate in both models give rise to maximum negative ionization efficiencies of 4% on W(110), 40% on cesiated tungsten and 15% on cesium.     

Stability criteria, atomization and non-thermal processes in liquids

Analyzing the first equation in the BBGKY chain of equations for an equilibrium liquid–gas system, we derived the analytical expression for the atom work function from liquid into gas. The coupling between the atom work function from liquid into vacuum and the stability criterion of liquid in limiting points of the first type was shown (using I.Z. Fisher classification). As it turned out, Fisher’s criterion corresponds to the condition of atomization. We have expressed the state equation in terms of the atom work function from liquid into vacuum and performed calculations of the limiting line of stability composed of limiting points of the first type for argon. Our model discovers an interesting effect of the negative atom work function: at a constant volume of liquid, on a temperature rise (also at a fixed temperature and decreasing specific volume of liquid) the atom work function drops and takes a negative value with a modulus that is significantly larger than the atomic thermal energy. We propose a new two-stage mechanism of sonoluminescence based on non-thermal processes in liquid in a state with a negative atom work function. The first stage includes the emission of atoms from the interior of the bubble into gas at hyper-thermal velocities. At the second stage, a collision of emitted flow takes place between the gas atoms along with the implosion of the central part of the bubble. As a result of the impact excitation, ionization and the subsequent recombination, a flash of electromagnetic radiation develops that can be seen in sonoluminescence experiments.     

Motion of a helium atom through a comparable-diameter channel in the Frenkel-Kontorova model

The motion of a helium atom through a channel with a diameter comparable to the diameter of this atom is investigated. Such channels are observed in materials of the quartz type. The inclusion of the local law of momentum conservation in the analysis of the interaction between the He atom and the atoms forming the channel wall makes it possible to reduce the problem to one-dimensional motion similar to the motion of a dislocation in the Frenkel-Kontorova model. In the model proposed here, the activation energy of the complex formed by the He atom and the displacements of atoms of the channel wall is calculated. The obtained energy is expressed in terms of the shear modulus of the material forming the channel and the helium atom polarizability, which depends on the state of the helium atom.     

任意偏振激光作用下二维模型H原子的谐波发射

采用二维渐近边界条件和辛算法数值求解了任意偏振激光和H原子相互作用的二维含时Schrödinger方程的无穷空间初值问题. 计算了二维H原子在不同偏振激光作用下的谐波发射,得到各种椭圆率下谐波谱的特点与已有文献结果一致.通过电子的基态布居概率和某一时刻的概率密度分布以及电子的平均位移,对不同椭圆率下谐波谱的特点进行了分析. 结果表明,将渐近边界条件和辛算法推广到二维是合理和有效的. 关键词： 二维渐近边界条件 辛算法 任意偏振激光 高次谐波     

Model of delocalized atoms in the physics of the vitreous state

A development of the model of delocalized atoms of liquids and glasses is proposed. It is shown that the basic equation of the model for the probability of delocalization (excitation) of an atom can be obtained not only from the Clausius relation but also by other methods of statistical physics. Techniques for calculating the parameters of the model are developed. The critical displacement of an atom from the equilibrium position, which corresponds to the maximum interatomic attraction force, can be considered as a delocalization (local excitation) of this atom in an elastic continuum. The energy of the critical displacement of an atom calculated as the work of the limit elastic deformation of the interatomic bond in an elastic continuum is in agreement with the results of calculation by the model of delocalized atoms. This energy can also be calculated from the data on surface tension and atomic volume. In silicate glasses, the process of delocalization of an atom represents the critical displacement of a bridging oxygen atom in the structural fragment of a silicon-oxygen (Si-O-Si) network before the switching of the valence bond, whereas, in amorphous organic polymers, the delocalization of an atom corresponds to the limit displacement of a fragment of the main chain of a macromolecule (a group of atoms in the connecting link).     

Esca, mössbauer and infrared spectroscopic investigations of a series of tin complexes

Core electron binding shifts have been measured for a series of tin complexes. From earlier proposed relations between binding energies, infrared intensities and the charge on the ligands we have estimated the effective charge on the tin atom. Also the isomer shifts of the central atom have been measured. By using a sample model for the interpretation of these data in terms of occupation numbers of the valence orbitals, an estimate of the electronic structure of the complexes is obtained.     

HIGHER-ORDER CORRECTION FOR ROTATING WAVE APPROXIMATION, RABI TRANSFORMATION, AND ITS APPLICATIONS IN THE JAYNES-CUMMINGS MODEL

Taking into account the consistence of the quantum adiabatic approximation and the rotating wave approximation in essence, we propose a method to study the interaction between atom and radiation field in a quantized cavity systematically. By using the exact solution of Jaynes-Cummings model as the lowest-order approximation, the effect of high frequency terms on the dynamics of atom-cavity field system is studied analytically.     

100～5 000 eV下电子被等电子(Z=10)分子CH4、H2O、HF及NH3散射的总截面计算

利用可加性规则,使用Roothaan-Hartree-Fock波函数,在100～5 000 eV下首次采用由束缚原子概念修正过的复光学势,对电子被等电子(Z=10)分子CH4、H2O、HF和NH3散射的总截面进行了计算.束缚原子不同于自由原子之处,是束缚原子考虑了在不同分子中电子云的不同重叠,将计算结果与实验及其它计算结果进行了比较.结果表明,利用被束缚原子概念修正过的复光学势及可加性规则进行计算,其结果的精度要比利用未被束缚原子概念修正过的复光学势及可加性规则进行计算得到的结果好.     

A stochastic posterior Schrödinger equation for counting nondemolition measurement

A stochastic model of the continuous counting nondemolition measurement of photons emitted by an excited atom in a quantum electromagnetic field is given. It is proved that the posterior dynamics of such an atom is described by a new nonlinear stochastic wave equation showing the relaxation of the atom to its ground state due to the photon emission.     

二能级原子谐波产生过程的理论描述

从理论上研究了二能级原子的谐波产生过程，利用非线性外力驱动的振子模型来模拟激光场中二能级原子的诱导极化.并分析了在弱场和超强场条件下的二能级原子(高次)谐波谱的特性. 关键词：     

Differential, elastic integral and moment transfer cross sections for electron scattering from N2 at intermediate- and high-energies

A complex optical model potential modified by incorporating the concept of bonded atom, with the overlapping effect of electron clouds between two atoms in a molecule taken into consideration, is firstly employed to calculate the differential cross sections, elastic integral cross sections, and moment transfer cross sections for electron scattering from molecular nitrogen over the energy range 300—1000eV by using additivity rule model at Hartree—Fock level. The bonded-atom concept is used in the study of the complex optical model potential composed of static, exchange, correlation polarization and absorption contributions. The calculated quantitative molecular differential cross sections, elastic integral cross sections, and moment transfer cross sections are compared with the experimental and theoretical ones wherever available, and they are found to be in good agreement with each other. It is shown that the additivity rule model together with the complex optical model potential modified by incorporating the concept of bonded atom is completely suitable for the calculations of differential cross section, elastic integral cross section and moment transfer cross section over the intermediate- and high-energy ranges.