高离化态Au离子光电离过程的理论研究

基于多组态Dirac-Fock方法的程序包GRASP92和RATIP及在此基础上最新发展的RELPHOTO08程序, 系统地研究了高离化态金离子M壳层的光电离截面随入射光子能量、 离化度以及壳层的变化规律。结果表明: 光电离截面随光子能量的增大而单调减小; 电离nl电子时, 如果相关电子的主量子数较大, 则该电子存在与否对其光电离截面几乎没有影响; 在同一离化度下, 角量子数l可引起两种性质不同的效应, 其相互竞争可导致光电离截面随入射光子能量的复杂变化。Based on multiconfiguration Dirac Fock method and the corresponding packages GRASP92 and RATIP, as well as the newly developed RELPHOTO08, the variations of M subshell photoionization cross sections with the photon energy, ionization degree and subshells for highly charged gold ions are studied systemically. The present results show that the cross sections are decreasing monotonously with the photon energy; for the photoionization of nl electrons, if the principal quantum number of removed electron is large enough, the cross sections are essentially unchanged upon the presence or absence of outer electrons; for same ionization degree, the angular quantum number introduces two opposite effects which could exist simultaneously, and the intricate variations of cross sections with the photon energy originate from the competition between these two different effects.     

Yb2.75C60同步辐射光电子能谱

在超高真空系统中制备了Yb275C60薄膜.对样品进行了同步辐射光电子能谱研究.在费米能级以下约5 eV范围内的谱数据由Yb275C60价带（C60分子轨道LUMO，HOMO和HOMO 1导出的能带）和芯态（Yb 4f7/2，4f5/2）能级构成.用紫外能区不同能量的入射光子，用C 2p和Yb 4f光电离截面随光子能量的不同变化规律，通过定量拟合，得到了对谱线有贡献的上述各个组分的峰位、峰宽和强度.结果表明，光子能量高于约300 eV时，芯态4f的贡献使得实验结果远远偏离价带的本征态密度分布.因此，研究Yb275C60价态时，应使用能量低于300 eV的光子.对实验和拟合结果分析，发现了类似纯C60的光电离截面振荡现象.振荡幅度相对于纯C60较小，反映了化合物中C60分子的化学环境对光电离截面振荡现象起着不可忽略的作用. 关键词： Yb275C60 同步辐射光电子能谱 光电离截面振荡     

Electron states in metal clusters

Radiative transitions in metal clusters are analyzed in terms of quantum transitions of valence electrons that interact with surrounding valence electrons and ion cores. The analysis is based on the solution of the Thomas-Fermi equation for valence electrons in a spherical cluster. The quantum states of valence electrons and the energy and the dipole moments of transitions are determined in the quasiclassical approximation. It is shown that the frequencies of dipole oscillations and the dipole moments of the transitions strongly depend on the size of a cluster.     

Valence band formation in small silver clusters

UV photoemission spectra of valence electrons in small silver clusters have been compared with spectra from bulk silver samples using synchrotron radiation, 16 <hν< 27 eV. Spectra for single silver atoms supported on carbon are indicative of a completely filled 4d¹⁰ initial state configuration. With increased cluster size, both density of states and valence band modulations with respect to photon energy resemble the bulk metal more closely. Spectral modulation, characteristic of conservation of crystal momentum, appears to require a cluster consisting of ～150 atoms.     

Fission of gold induced by a coherent photon beam from 1 GeV electrons

Fission measurements on Au have been performed by means of a coherent bremsstrahlung photon beam from 1 GeV electrons. The photofission cross section deduced from the experimental yields by an unfolding method shows a resonance at photon energy 320 MeV.     

Resonant photoemission spectroscopy of Cu(InGa)Se2 materials for solar cells

The electron structure of CuIn_{1 ? x} Ga _x Se₂ single crystals is determined via resonant photoemis-sion and the main regularities of its transformation upon varying concentration x from 0 to 1 are established. The dependence of the shape of valence band spectra on the photon energy is studied. Integral photoemission intensities are shown to be determined by atomic photoionization cross sections. Processes of the direct and two-step creation of photoelectrons accompanying photoemission and the participation of internal states in the spectra of electrons from valence bands are studied. Two-hole final states in photoemission are obtained upon threshold excitation of the Cu 2p level. The strong interaction of holes leads to the multiplet splitting of these states. Partial densities of the components’ states are determined using the energy dependence of atomic photoionization cross sections.     

Absolutmessungen des Elementarprozesses der Bremsstrahlungserzeugung

Bremsstrahlung cross sections differential in electron angle, photon angle and energy have been determined for silver. The energy of the incident electrons was 180 keV, this of the scattered electrons 100 keV. Within the experimental errors we found agreement with the results of the calculations of Elwert and Haug.     

Energy correlation among three photoelectrons emitted in core-valence-valence triple photoionization of Ne

The direct observation of triple photoionization involving one inner shell and two valence electrons is reported. The energy distribution of the three photoelectrons emitted from Ne is obtained using a very efficient multielectron coincidence method using the magnetic bottle electron spectroscopic technique. A predominance of the direct path to triple photoionization for the formation of Ne3+ in the 1s 2s2 2p4 configuration is observed. It is demonstrated that the energy distribution evolves with photon energy and indicates a significant difference with triple photoionization involving only valence electrons.     

Radiative transition mechanisms in metal clusters

Experimental data on the absorption of radiation by cold lithium, potassium, and silver clusters and on the emission of radiation by hot niobium and tungsten clusters are analyzed within the scope of two interpretive schemes of radiative transitions in clusters. The first scheme comprises plasmon model of light absorption by valence electrons of metal clusters. The second scheme treats radiative transitions in metal clusters as transitions of valence electrons interacting with surrounding electrons and atomic cores. The experimental data exhibit better agreement with the second interpretation. Zh. éksp. Teor. Fiz. 116, 1903–1911 (December 1999)     

Simulation of electromagnetic shower formation in a Germanium crystal

Abstract

When high-energy electrons penetrate crystalline matter, the successive processes of photon emission and pair production form an electromagnetic shower. If the incident electrons are directed along the crystal axis, the cross section for photon emission is drastically enhanced because electrons in ‘channeling’ states feel a strong electric field continuously. Experiments designed to detect this effect were performed at CERN. The results showed an anomalous peak in the energy loss spectrum of the emerging electrons. In this paper, we report results of a Monte-Carlo simulation of shower formation in a Germanium crystal. Our results agree with the experimental data more quantitatively than previous simulations. We simulated a shower formation by incident photons as well.     

Single and double ionization of neon 2s- and 2p-subshells by proton and electron impact

Absolute single and double ionization cross sections of neon 2s- and 2p-subshells for proton (40–900 keV) and electron impact (0.2–10 keV) have been measured using photon spectroscopy in the spectral range of the vacuum ultraviolet. Cross sections for double ionization decrease more rapidly with increasing impact energy than cross sections for single ionization. No definite asymptotic energy dependence of a Bethe-Fano-plot could be found for double ionization in contrast to single ionization. The experimental results are compared with theoretical predictions of the shake-off model and Gryzinski's classical binary encounter theory. Better agreement is found with the latter, indicating that successive binary collisions have to be considered as a strong mechanism for double ionization by protons or electrons of the investigated energy range. Comparison is made with other experimental results for double ionization by photon impact or capture ionization by proton impact.     

Cluster-model study on the K-shell excited states of crystalline lithium under intense laser irradiation

Molecular-orbital calculations are performed to elucidate electronic structures and optical properties of lithium clusters in which several K-shell electrons are simultaneously excited to the valence levels. It is shown that relaxation of valence electrons around localized core holes influences the photoabsorption near-edge spectra significantly. The spectra in the excited state are modified from those in the ground state due to the presence of initial core holes. Potential energy surfaces are calculated for core-ionized Li₉ ^z+ clusters, which exhibit bound states for z≤3. The present cluster calculations would serve as prototypical models of laser-excited hollow atom solids with applications to X-ray optics.     

Emission of thermally activated electrons from rare gas clusters irradiated with intense VUV light pulses from a free electron laser

The ionization dynamics of Ar and Xe clusters irradiated with intense vacuum ultraviolet light from a free-electron laser is investigated using photoelectron spectroscopy. Clusters comprising between 70 and 900 atoms were irradiated with femtosecond pulses at 95 nm wavelength (approximately 13 eV photon energy) and a peak intensity of approximately 4 x 10(12) W/cm2. A broad thermal distribution of emitted electrons from clusters with a maximum kinetic energy up to 30-40 eV is observed. The observation of relatively low-energy photoelectrons is in good agreement with calculations using a time-dependent Thomas-Fermi model and gives experimental evidence of an outer ionization process of the clusters, due to delayed thermoelectronic emission.     

Charging dynamics of metal clusters in intense laser fields

Clusters of heavy metal atoms in strong femtosecond laser-light fields undergo multi-ionization with the loss of hundreds of electrons. The cross section largely exceeds that of corresponding isolated atoms, which leads in the case of Pb_N to a complete ionization of the 4f shell with a light intensity of 1.2×10¹⁵ W/cm². Experimental investigations on Pb and Pt clusters with variable pulse widths and, for the first time, with the pump&probe technique give insight into the dynamics of the coupling of electromagnetic radiation into the clusters. Both approaches support the picture according to which, after an initial charging, the clusters expand due to Coulomb forces. This expansion is accompanied by a reduction of the electron density and at the same time by an increase of the optical sensitivity. Once the plasmon energy of the diluted nanoplasma approaches the photon energy, the charging efficiency increases significantly. The experimental observations are confirmed by random-phase approximation (RPA) calculations of the optical response, including molecular-dynamics simulations of the expanding systems. Received: 11 November 1999 / Published online: 13 July 2000     

Valence electron potentials at inner shells: Some model calculations for the nucleic acid bases

A partition of the electronic Hartree-Fock (HF) energy is reported for molecular systems which undergo ionization and/or excitation by fast photon or electron beams. The various parts are discussed in terms of their contribution to “chemical” energy shifts and to system rearrangements in the impulsive approximation.A reduction to only valence electron contributions is examined for large molecules of biological interest like the nucleic acid bases and calculations performed within the CNDO scheme.Outer-electrons rearrangements are “mimicked” via the Equivalent-Core (EC) approach and the essential correctness of the picture provided by such potentials felt by 1s electrons is discussed through comparison with experimental data.     

Interference effects on the photoionization cross sections between two neighbouring atoms: nitrogen as an example

Interference effects on the photoionization cross sections between two neighbouring atoms are considered based on the coherent scattering of the ionized electrons by the two nuclei when their separation is less than or comparable to the de Broglie wave length of the ionized electrons. As an example, the single atomic nitrogen ionization cross section and the total cross sections of two nitrogen atoms with coherently added photoionization amplitudes are calculated from the threshold to about 60~\AA (1~\AA=0.1~nm) of the photon energy. The photoionization cross sections of atomic nitrogen are obtained by using the close-coupling R-matrix method. In the calculation 19 states are included. The ionization energy of the atomic nitrogen and the photoionization cross sections agree well with the experimental results. Based on the R-matrix results of atomic nitrogen, the interference effects between two neighbouring nitrogen atoms are obtained. It is shown that the interference effects are considerable when electrons are ionized just above the threshold, even for the separations between the two atoms are larger than two times of the bond length of N₂ molecules. Therefore, in hot and dense samples, effects caused by the coherent interference between the neighbours are expected to be observable for the total photoionization cross sections.     

Electron localization and the non-metal-metal transition in alkali-alkali-halide solutions

Summary We evaluate and extend an earlier proposal for a microscopic theory of the non-metal-to-metal (NM-M) transition which occurs on dissolving an alkali metal in it molten halide. The transition is viewed as involving a balance between the free-energy gain from the binding of valence electrons into localization centres and the excess free energy of the ionic assembly screened by the electrons. Using parameters estimated for solutions of potassium in potassium chloride and assuming that the elementary process of electronic trapping is the formation ofF-centre-like clusters, Thomas-Fermi screening by metallic electrons is shown to lead to a very sharp NM-M transition at a concentration in the range of 25–30% added metal. Thermally activated hopping of the localized electrons and the evolution of the localization centres with composition are next crudely taken into account by allowing for an additional contribution to the inverse screening length, which is estimated from the electronic localization length. This is shown to lead to a progressive break-up of the localization clusters, accelerating into a NM-M transition in the same concentration range. This simplified theoretical scenario is consistent with the available experimental evidence.     

光子与相对论麦克斯韦分布电子散射的能谱角度谱研究

光子与相对论麦克斯韦分布电子散射的描述及能谱角度谱计算非常复杂且费时.本文提出了一种光子与相对论麦克斯韦速度分布电子散射的蒙特卡罗(MC)模拟方法,该方法能够细致模拟高温等离子体中任意能量光子与任意温度电子的Compton和逆Compton散射问题.对于散射后光子的能谱和角度谱参数,可以根据电子温度抽样若干不同状态的电子,分别模拟其与光子发生散射,可以得到各次散射后的光子能量和偏转角度,取统计平均后的结果即可获得该光子与该温度电子散射的能谱和角度谱分布.根据该方法编写了光子与相对论电子散射MC模拟程序,开展了高温全电离等离子体中光子与相对论电子散射的能谱角度谱计算和分析,分析结果显示:热运动电子将展宽出射光子能谱,且低能光子与高温电子散射后的蓝移现象明显;出射光子的角度谱很复杂,其决定于入射光子能量、出射光子能量及电子温度.基于该方法计算并以数表形式给出的光子-相对论电子散射能谱角度谱数据,可以供辐射输运数值模拟程序使用.