测定含重原子晶体结构时出现多解情况的一般规律

在测定含重原子晶体的结构时,往往由于重原子分布的特殊性,使轻原于的位置不能唯一地确定,这种情况不仅常常出现在Patterson分析中,而且也常常出现在重原子法和直接法中,因此它是单晶体结构分析中常常遇到的一个困难问题。作者以前曾经系统地提出过处理这个问题的办法,本文则阐明用各种方法测定含重原子的晶体结构时,轻原子位置出现多解情况的一般规律。 关键词：     

Nothing moves a surface: vacancy mediated surface diffusion

We report scanning tunneling microscopy observations, which imply that all atoms in a Cu(001) surface move frequently, even at room temperature. Using a low density of embedded indium "tracer" atoms, we visualize the diffusive motion of surface atoms. Surprisingly, the indium atoms seem to make concerted, long jumps. Responsible for this motion is an ultralow density of surface vacancies, diffusing rapidly within the surface. This interpretation is supported by a detailed analysis of the displacement distribution of the indium atoms, which reveals a shape characteristic for the vacancy mediated diffusion mechanism that we propose.     

The scattering of He atoms from an ordered layer of Xe atoms on Cu(001) with energy analysis

The scattering of He atoms from an ordered layer of Xe atoms deposited on Cu(001) is described. Energy analysis was carried out using a LiF crystal analyser. Energy gain and loss events were observed, the values of which were independent of the parallel momentum transfer. Results are shown for varying degrees of coverage where at large coverages a change in the energy spectrum of the scattered atoms was observed. Adsorption of Xe on a Cu surface damaged by ion bombardment yielded no inelastic information — only an elastic component was detected.     

Reduction of copper bromide molecules in the plasma of a CuBr laser during the interpulse period

The operation of a CuBr laser in an excitation pulse train mode has been investigated. The experimental data obtained allow one to determine the characteristic time for which copper atoms are lost by the active medium of the laser. The analysis performed based on a numerical simulation of the laser operation has shown that the copper atoms are lost in the processes of reduction of CuBr molecules due to reactions of interaction of copper atoms with bromine ions. The predicted time for which copper atoms are lost by the laser active medium (150 μs) is in good agreement with the experimental one.     

Feedback stabilization of atoms in an optical lattice

The feasibility of using feedback for stabilization of atoms in an off-resonance optical lattice is demonstrated. In the proposed scheme, the collective coordinate of atoms is measured and instantaneously compensated for via a spatial shift of the potential of the optical lattice. An external action that provides for heating of atoms with subsequent decrease in their lifetime in the lattice is simulated by a set of independent reservoirs, each interacting only with one atom. A quantum-mechanical analysis of the problem shows that the use of the feedback within the proposed scheme makes it possible to stabilize the energy of atoms at a level below the equilibrium energy.     

Prise en compte des corrélations diélectroniques dans les petits amas par la méthode de Gutzwiller

We apply a variational Gutzwiller method to the analysis of the influence of the electronic correlations on small aggregates properties. We first describe the general method then we check it by comparison to the results given by an “exact” solution of the Hubbard Hamiltonian for 4 or 5 atoms. We also examine the behaviour of the cluster stabilities when the number of atoms varies. One knows that, for U = 0, the stablest ions have an odd number of atoms but that this property disappears when U = ∞. We obtain here, as expected, an intermediate result.     

Effect of pairwise dipole–dipole interaction among three-atom systems

We present an analysis of a system of three two-level atoms interacting with one another through dipole–dipole interaction. The interaction manifests between the excited state of one of the atoms and the ground state of its nearest neighbour. Steady-state populations of the density matrix elements are presented and are compared with a situation when only two atoms are present. It can be noticed that the third atom modifies the behaviour of the three atoms. Two configurations are analysed, one in which the three atoms are in a line, with no interaction between atoms at the end points and the other in which the atoms form a closed loop with one atom interacting with both its neighbours.     

Molecular-dynamics simulations of cold antihydrogen formation in strongly magnetized plasmas

Employing a high-order symplectic integrator and an adaptive time-step algorithm, we perform molecular-dynamics simulations of antihydrogen formation, in a cold plasma confined by a strong magnetic field, over time scales of microseconds. Sufficient positron-antiproton recombination events occur to allow a statistical analysis for various properties of the formed antihydrogen atoms. Giant-dipole states are formed in the initial stage of recombination. In addition to neutral atoms, we also observe antihydrogen positive ions (H(+)), in which two positrons simultaneously bind to an antiproton.     

AuCu249合金团簇热稳定性的原子尺度计算研究

采用基于嵌入原子法的NVT正则系综分子动力学方法,在原子尺度上计算了包含249个原子的金属间化合物AuCu₂₄₉合金团簇由固态转变为熔体的结构演化过程. 根据对分布函数、原子密度分布函数和主要原子键对数目随温度的变化,发现在温度从低温升到高温的过程中,合金团簇内伴随着原子的连续位置交换,团簇呈现由外及里的分阶段结构转变. 同时还发现在团簇内原子堆积结构转变过程中,Au原子出现由团簇内层向外层运动的趋势,而Cu原子则有由外层向内层运动的趋势. 关键词： 合金团簇 分子动力学 计算机模拟 相变     

Investigation of an ion-implanted semiconductor layer by X-ray fluorescence analysis and ellipsometry

A method for determining the depth distribution of ion-implanted impurity atoms in semiconductors is developed. The method consists in measuring the concentration of impurities by X-ray fluorescence analysis upon the ellipsometry controlled removal of thin semiconductor layers. It is found that the prolonged low-energy X-ray radiation exposure of an ion-implanted semiconductor layer leads to a change in the distribution profile of the ion-implanted impurity atoms.     

Analysis of temperature and enhanced diffusion effects in sputtering of CrSi2

Previously reported experimental results on sputtering and enhanced diffusion processes in CrSi₂ during 100 keVXe⁺ bombardment at different temperatures have been quantitatively analyzed.The framework for the analysis is a simple theoretical model in which the Si atoms are considered mobile in a matrix of Cr atoms whose density is assumed constant and diffusivity is considered zero everywhere. Erosion velocity of the matrix (due to the sputtering of Cr atoms), sputtering and enhanced diffusion processes of Si atoms are taken into account in the mathematical model.In our analysis we show that the time evolution of the total number of sputtered atoms in binary solids cannot yield an unambigous conclusion as to the existence of preferential sputtering.Further, it is found that in the case of CrSi₂ the preferential sputtering of Si atoms depends on the suicide temperature.     

The structure of atomic nitrogen adsorbed on Fe(100)

Nitrogen atoms adsorbed on a Fe(100) surface cause the formation of an ordered c(2 × 2) overlayer with coverage 0.5. A structure analysis was performed by comparing experimental LEED I–V spectra with the results of multiple scattering model calculations. The N atoms were found to occupy fourfold hollow sites, with their plane 0.27 Å above the plane of the surface Fe atoms. In addition, nitrogen adsorption causes an expansion of the two topmost Fe layers by 10% (= 0.14 Å). The minimum r-factor for this structure analysis is about 0.2 for a total of 16 beams. The resulting atomic arrangement is similar to that in the (002) plane of bulk Fe₄N, thus supporting the view of a “surface nitride” and providing a consistent picture of the structural and bonding properties of this surface phase.     

苝四甲酸二酐的真空升华提纯及其光谱测试与分析

纯度为9.75%的有机半导体材料苝四甲酸二酐(PTCDA),在其升华点进行了真空升华提纯,其纯度可达99.9%。利用质谱、红外光谱及X光电子能谱对这种高纯材料进行了测试并详细分析了其分子结构、化学键的形成、原子在晶格平衡位置的振动模式、电子的组态和原子的结合能的变化。由红外光谱分析得出,苝四甲酸二酐的分子结构是中央5个C构所组成的苝核基团及位于苝核两端的两个酸酐组成,它们主要以共价键结合。晶格上的C原子在其平衡位置主要以伸缩振动为主。其分子中有大量可以自由移动的π电子;分子间离域大π键的交叠决定了苝四甲酸二酐的导电性能。由XPS谱分析得出,高纯度的苝四甲酸二酐中有结合能不同的两种C原子,结合能分别为：285.3和288.7 eV。它们对应于苝环及酸酐上的C原子。另外,有两种类型的O原子,即CO和C—O—C,其结合能分别为531.3和533.1 eV。     

Complete and Nondestructive Atomic Greenberger–Horne–Zeilinger‐State Analysis Assisted by Invariant‐Based Inverse Engineering

A protocol to realize complete and nondestructive atomic Greenberger–Horne–Zeilinger (GHZ)‐state analysis in cavity quantum electrodynamics (QED) systems is presented. In this protocol, the three information‐carrier atoms and the three auxiliary atoms are trapped in six separated cavities, respectively. After ten‐step operations, the information for distinguishing the eight different GHZ states of the three information‐carrier atoms is encoded on the auxiliary atoms. Thus, by means of detecting the auxiliary atoms, complete and nondestructive GHZ‐state analysis with high success probability is realized. Moreover, the driving pluses of operations are designed as a simple superposition of Gaussian or trigonometric functions by using the invariant‐based inverse engineering. Therefore, the protocol can be realized experimentally and applied in some quantum information tasks based on complete GHZ‐state analysis with less physical entanglement resource.     

Complete and Nondestructive Atomic Bell‐State Analysis Assisted by Inverse Engineering

A protocol for complete and nondestructive atomic Bell‐state analysis by using inverse engineering is presented. The setups for the Bell‐state analysis contain four atoms trapped in four separated cavities, respectively. The laser pulses designed by inverse engineering help in the manipulation of the transitions of atoms in a robust manner. By using the protocol, the information for distinguishing four Bell states of two information‐carrying atoms is encoded on two auxiliary atoms. Therefore, the four Bell states can be distinguished without being destroyed by detecting the states of the two auxiliary atoms. Moreover, as shown by the numerical simulations, the protocol has high successful probabilities to distinguish four Bell states when decoherence is considered. Thus, the protocol may provide some helpful perspectives for the quantum information tasks based on Bell states.     

Adsorption spectroscopy by polariton-induced desorption (ASPID)

A new spectroscopic technique is proposed as a means of determining the energy and momentum of adsorbed atoms and molecules. The method, abbreviated to ASPID (adsorption spectroscopy by polariton-induced desorption), uses surface phonon polaritons (SPPs) to desorb atoms. Because one may create nearly-monoenergetic SPPs, the binding energy range is determined directly from the spectrum of final energies. A kinematical analysis may be used to analyze adatom momenta, and hence band structures. The angular distribution of the SPP-desorbed atoms may be used to monitor adsorbed-film temperature. We provide an estimate of the SPP desorption rate, and conclude that the proposed experiment is feasible.     

High resolution CEM-spectrum of nitrogen-implanted austenite

The high resolution of CEMS was used to determine the distribution of implanted nitrogen atoms in an austenitic 18/9-stainless steel. Careful analysis allows resolution of five iron environments according to resonance atoms having a different quantity of nearest and next nearest interstitial nitrogen atoms. The relative line intensities of the subspectra agree well with the statistical model of a binomial distribution based on a random arrangement of nitrogen interstitials on octahedral sites.     

Muon molecular formation and transfer rate in solid hydrogen-deuterium mixtures

In an experiment at TRIUMF to study muon-catalyzed fusion and associated atomic and molecular effects, negative muons were stopped in a solid protium hydrogen layer containing a small amount of deuterium. Most of the resulting µp atoms disappeared by formation of ppµ molecules or by muon transfer to a deuteron. The µd can drift almost freely through the hydrogen layer due to the Ramsauer-Townsend effect and may even leave the layer. If a thin neon layer is frozen atop the hydrogen, the exiting muonic atoms will very rapidly release their muon to a neon atom. The analysis of the time structure of the neon X-rays is used to determine the rates of the slower processes involved in the evolution of the µp. This analysis has been performed with the help of Monte Carlo calculations, which simulate the kinetics of both µp and µd atoms in the hydrogen mixtures.     

Binding of single gold atoms on thin MgO(001) films

In the present Letter the first electron paramagnetic resonance spectra of single metal atoms on a single crystalline oxide surface are presented. For Au atoms on a MgO(001) film investigated here an analysis of the angular dependent resonance positions and the hyperfine coupling to (17)O shows that the atoms are bound on top of oxygen ions on the terrace of the film. This result is in perfect agreement with scanning tunneling microscopy measurements at 5 K presented here. The measured hyperfine matrix components allow an experimental verification of the theoretically proposed binding mechanism of Au atoms on MgO. In particular, the large reduction of the isotropic hyperfine coupling constant of supported Au as compared to free atoms is not due to a charge transfer at the interface but a hybridization of orbitals and a resulting polarization of the unpaired electron.