54Xe^q＋（q=1,2）与H和He碰撞的电荷剥离截面

采用二体碰撞近似和托马斯－费米近似方法计算了多电荷离子５４Ｘｅｑ＋ （ｑ ＝ １,２ ）与中性原子Ｈ和Ｈｅ 碰撞的电荷剥离截面、电子动量分布和离子势函数分布。计算结果与平面波玻恩近似结果符合得较好     

原子平均离化度的研究

用相对论Ｈａｒｔｒｅｅ－Ｆｏｃｋ－Ｓｌａｔｅｒ自治场方法计算原子平均离化度ｎ_f的具体方法，作为例子给出了Ａｕ，Ｃｕ两种元素的具体结果，在温度ｋＴ＝２０ｅＶ－２０ｋｅＶ，密度Ｄ＝０．１Ｄ_０－１００Ｄ_０范围内，研究了ｎ_f随温度、密度的变化规律。 关键词：     

激光辅助电子-原子碰撞K-W公式与第二玻恩近似

最近的CO₂激光辅助电子-原子碰撞的测量结果与K-W公式存在着非常大的差异,用玻恩近似理论对此进行了详细的研究.结果表明第二玻恩近似结果与实验结果符合得比较好,K-W公式的预言只相当于第一玻恩近似.同时,计算表明电子-原子间的极化势在激光辅助电子-原子散射过程中起着重要的作用. 关键词：     

铯离子/原子与金属表面电荷交换的计算

用Ｎｅｗｎｓ－Ａｎｄｅｒｓｏｎ量子模型，计算了低能铯离子与涂有铯原子的钨表面（Ｃｓ／ｗ（１１０））碰撞时，由于电荷交换引起的末态电荷态的分布与Ｃｓ／Ｗ（１１０）表面功函数及表面温度的关系，计算结果与相应的实验符合得较好。同时，也给出了铯离子和原子与Ｃｓ／Ｗ（１１０）表面相互作用过程中粒子电荷态变化的全过程，并对两者作了比较． 关键词：     

高电荷态离子Arq+与不同金属靶作用产生的X射线

研究了高电荷态离子Ar^q+(q=16，17，18)入射金属Be，Al，Ni，Mo，Au靶表面产生的X射线谱.实验结果表明，Ar的Kα-X射线是离子在与固体表面相互作用过程中固体表面之下形成空心原子发射的.电子组态1s²的高电荷态Ar¹⁶⁺离子在金属表面中性化过程中，存在的多电子激发过程使Ar¹⁶⁺的K壳层电子激发产生空穴，级联退激发射Ar的Kα 特征X射线.Ar¹⁷⁺离子在金属表面作用过程中产生的X射线谱形与靶材料没有明显的关联,入射离子的Kα-X射线产额与其最初的电子组态有关，靶原子的X射线产额与入射离子的动能有关. 关键词： 高电荷态离子 空心原子 多电子激发 X射线     

反应窗理论的适用性研究

基于低能离子与原子碰撞的分子库仑过垒模型，简要描述了与入射离子速度相关的反应窗理论.根据这一理论，计算了不同碰撞速度时O⁸⁺-H，Ar⁸⁺-H，Ar⁸⁺-He，Ne¹⁰⁺-He及Ar¹⁸⁺-He等碰撞体系单电子俘获过程的微分截面，还计算了碰撞速度为0.53 a.u.时¹⁵N⁷⁺-Ne碰撞体系单电子、双电子及三电子俘获过程的微分截面，并与他人的实验结果作了比较.研究发现，反应窗理论预言的末态电子分布与实验结果符合较好.理论和实验研究表明，随着碰撞速度的增加反应窗变宽；反应窗理论所预言的微分截面，当Q值较小时比实验结果偏大，当Q值较大时比实验结果偏小. 关键词： 反应窗理论 态选择微分截面 分子库仑过垒模型 离子与原子碰撞     

Cu低维体系的结构和电子性质

基于密度泛函理论，选择generalized gradient approximation(缩写为GGA)交换作用势，使用自洽场全势的线性缀加平面波方法，计算了Cu原子组成的5种不同体系，包括面心立方晶体，两种原子面和两种原子链.结果显示，平面正六边形晶格要比正方形晶格从能量上更加稳定，原子最近邻距离稍长；而平面锯齿形原子链与直线形原子链相比也有类似的计算结果.计算还发现，锯齿形原子链中的电子态密度表现异常，能带出现间隙.另外，对比不同体系的态密度和结构，分析了量子限制和原子构型对体系电子性质的影响. 关键词： 原子链 电子结构 平面波方法 密度泛函理论     

快速氩离子在固体中2s和2p空穴的产生过程

对４３—９５ＭｅＶ的氩离子在与固体靶（Ｚ_t＝６—７４）碰撞中产生的Ｋα卫星线和超级卫星线作了高精度测量，得到了氩离子２ｓ和２ｐ支壳层空穴产生的概率，并对空穴产生的过程作了解释 关键词：     

Ar16+和Ar17+离子与Zr作用产生的X射线谱

将超导离子源提供的10—20keV/q Ar¹⁶⁺和Ar¹⁷⁺离子入射到Zr金属表面,在相互作用中产生的X射线谱表明,高电荷态Ar¹⁶⁺离子在金属表面中性化过程中有可能存在多电子激发,使Ar¹⁶⁺的K壳层电子被激发形成空穴,在退激过程中发射特征Kα-X射线.空心原子Ar的K层发射X射线强度随入射离子的动能而减弱,靶原子Zr的L壳层发射X射线强度随入射离子动能的增加而增强.Ar¹⁷⁺的单离子的Kα- 关键词： 高电荷态离子 空心原子 X射线     

Cu3Au与Au3Cu中点缺陷的分子动力学研究——兼论L12型合金点缺陷的性质

讨论了Ｌ１２型合金中点缺陷的各种可能构型，然后运用分子动力学的方法，采用由Ａｃｋ-ｌａｎｄ等提出的Ｃｕ-Ａｕ体系的多体势函数，计算了具有Ｌ１₂结构的Ｃｕ₃Ａｕ与Ａｕ₃Ｃｕ中点缺陷的构型、形成能及缺陷体积，并进一步讨论了目前研究较为深入的Ｌ１₂型金属间化合物中点缺陷的性质 关键词：     

Structural properties and diffusion processes of the Cu3Au (0 0 1) surface

The surface relaxation and surface energy of both the mixed AuCu and pure Cu terminated Cu₃Au (0 0 1) surfaces are simulated and calculated by using the modified analytical embedded-atom method. We find that the mixed AuCu termination is energetically preferred over the pure Cu termination thereby the mono-vacancy diffusion is also investigated in the topmost few layers of the mixed AuCu terminated Cu₃Au (0 0 1) surface. In the mixed AuCu terminated surface the relaxed Au atoms are raised above Cu atoms for 0.13 Å in the topmost layer. All the surface atoms displace outwards, this effect occurs in the first three layers and changes the first two inter-layer spacing. For mono-vacancy migration in the first layer, the migration energies of Au and Cu mono-vacancy via two-type in-plane displace: the nearest neighbor jump (NNJ) and the second nearest neighbor jump (2NNJ), are calculated and the results show that the NNJ requires a much lower energy than 2NNJ. For the evolution of the energy requirements for successive nearest neighbor jumps (SNNJ) along three different paths: circularity, zigzag and beeline, we find that the circularity path is preferred over the other two paths due to its minimum energy barriers and final energies. In the second layer, the NN jumps in intra- and inter-layer of the Cu mono-vacancy are investigated. The calculated energy barriers and final energies show that the vacancy prefer jump up to a proximate Cu site. This replacement between the Cu vacancy in the second layer and Cu atom in the first layer is remunerative for the Au atoms enrichment in the topmost layer.     

Stability of gold nanostructures on rutile TiO2(110) surface

The adsorption of gold atoms and formation of nanostructures on the rutile TiO₂(110) surface with different degree of oxygen reduction was studied from first principles. The Au atoms adsorb strongest at oxygen vacancy sites. Starting from a very low coverage limit the potential energy profiles or diffusion paths of the adsorbed Au monomers and dimers were calculated. Stable structures of two to nine Au atoms arranged in finite and infinite rows and in the shape of finite-size clusters were determined. All these structures are found to bind to the reduced surface stronger than 2 eV/atom. The elongated Au row-like structures bind by about 0.1 eV stronger than 3D clusters, suggesting a preference for the 1D-like Au growth mode on the missing-row reconstructed TiO₂(110).     

<Emphasis Type="Italic">M</Emphasis>α and <Emphasis Type="Italic">M</Emphasis>β X-ray emission spectra of Au atoms upon photoionization of <Emphasis Type="Italic">L</Emphasis> subshells

The structure and relative intensity of the Mα and Mβ X-ray fluorescence spectra of Au atoms are studied experimentally at the energies of absorbed photons both below and above the ionization thresholds of L subshells (Kα_{1, 2} radiation of Cr, Cu, and Mo). The M ₅ N and M ₄ N high-energy satellites are separated from the total spectral profiles and their relative intensities are determined. A model of the M emission is proposed that allows one to take into account the main channels of vacancy transfer from L to M subshells, which are responsible for the generation of double vacancy (M _{4, 5} N and M _{4, 5} O) and triple vacancy (M _{4, 5} N ², M _{4, 5} NO, and M _{4, 5} O ²) states. Comparison of the experimental relative intensities of separated M ₅ N and M ₄ N satellites excited by the Mo Kα_{1, 2} radiation with the calculated results indicates the correctness of the model used. The partial and total M emission cross sections of Au in the absorbed photon energy range of 5–30 keV are calculated. It is found that, in the photon energy region above the ionization threshold of the L ₃ subshell, our results noticeably differ from the data calculated by other authors. Possible reasons for these discrepancies are discussed.     

TheL 2 MM andL 3 MM spectra of argon

Expressions for the line intensities in theL ₂ MM andL ₃ MM spectra of elements of lowZ are given. For such elements the inner shell vacancy is given inj-j notation whereas the final double vacancy in the outer shell is given in Russell-Saunders coupling. Line intensities in theL ₂ MM andL ₃ MM spectra of argon are calculated using the transition amplitudes computed byRubenstein. No configuration interaction is considered.     

The origins of satellite lines in the LMM auger spectrum of copper

The vacancy satellite lines in the Cu LMM spectrum which originate from transitions between two hole initial states and three hole final states have been experimentally identified by changing the energy of the exciting x-rays from 1254eV to 950eV and so reducing the number of two hole initial states populated by L₁L₃M and L₂L₃M_4,5 Coster-Kronig transitions relative to the number of single L₃ holes.     

Forming metastable carbon-rich anions in planetary atmospheres: the case of diacetylene

Alignment of the L ₃ ? (J = 3 / 2) subshell vacancy states in the Au, Bi, Th and U elements following photoinisation have been investigated through angular distribution measurements of subsequently emitted L ₃ subshell X-rays. The 59.54 keV unpolarised γ-rays from the ²⁴¹Am radioactive point-source were used to ionize the target and the subsequently emitted L X-rays were measured using an HPGe detector. The improved experimental procedure along with correct evaluation scheme permits straight-forward method for investigating anisotropy in photo-excited L X-ray emission. The efficiency of the detector and the absorption correction for the emitted L X-rays in the target remain fairly constant as the target-detector assemblage remains undisturbed in the present measurements at various angles. Isotropically emitted L ₁ subshell (J = 1 / 2) X-rays measured simultaneously were used to normalize the L X-ray spectra taken at different emission angles. The present measurements clearly support small theoretical predicted values of the alignment parameter; however, it is difficult to infer regarding the predicted anisotropic trends. The angular distribution measurements for the L ₃ subshell X-ray emission were also performed by placing the target in magnetic field  ～ 0.6 T. The earlier reported large anisotropy in angular distribution of the emitted L ₃ subshell X-rays and significant effect of external magnetic field on the angular distribution are ruled out.     

Angle-resolved photoemission study of a vacancy-induced state in substoichiometric VC

A vacancy induced state has been identified at about 1.8eV binding energy on the (100) face of VC_0.80 using angle-resolved photoelectron spectroscopy. The recorded spectra are compared with calculated spectra for VC_1.0 and the results show that the origin of the observed state cannot be accounted for by the energy band structure of VC_1.0. Photoemission spectra recorded after exposing the clean surface to O₂ and CO are also presented and used in a discussion of the sensitivity of the vacancy induced state to surface contamination.     

Influence of the relative magnitude of the Jahn-Teller effect and level splitting in a cubic crystal field on the properties of the ground state of vacancy defects in semiconductors

The spatial structure of a vacancy and the properties of its electronic energy levels in a semiconductor with a lattice possessing point symmetry T _d are considered for an arbitrary relationship between the Jahn-Teller stabilization energy (associated with the F ₂ vibrational mode) and the t ₂-a ₁ splitting (Δ) caused by the cubic crystal field. The position of the minimum of the adiabatic potential and the distortion of the electronic density are calculated for the vacancy ground state for different relative values of Δ and coupling constants of the vacancy to the F ₂ vibrational mode. It is shown that, if the ground state of a carrier bound to a vacancy is a t ₂ state, the trigonal symmetry of the environment of the vacancy persists for any values of Δ, but the amount of displacements of atoms near the vacancy and the localization of the wave function of the bound carrier on the broken bond earmarked by the Jahn-Teller effect can depend heavily on Δ and are maximal at Δ → 0. This is also the case when the ground state of the vacancy is the a ₁ state, but the magnitude of Δ does not exceed a certain value, which is determined by the coupling constants and the elastic constant. The relation between Δ and the coupling constants is also shown to affect the properties of trigonal vacancy-shallow-donor complexes. For these complexes, calculations are performed of the dependence of the dipole direction determining the optical properties of the vacancy defect on the distortion of vacancy orbitals caused by the donor entering into the complex.     

X-ray spectra induced by <Superscript>129</Superscript>Xe<Superscript><Emphasis Type="Italic">q</Emphasis>+</Superscript> impacting the metal surface

Using the slow highly charged ions ¹²⁹Xe ^q+ (q = 25, 26, 27; initial kinetic T ₀⩽4.65 keV/a.u.) to impact Au surface, the Au atomic Mα characteristic X-ray spectrum is induced. The result shows that as long as the charge state of projectile is high enough, the heavy atomic characteristic X-ray can be effectively excited even though the incident beam is very weak (nA magnitude), and the X-ray yield per ion is in the order of 10⁻⁸ and increases with the kinetic energy and potential energy of projectile. By measuring the Au Mα-X-ray spectra, Au atomic N-level lifetime is estimated at about 1.33×10⁻¹⁸ s based on Heisenberg uncertainty relation. Supported by the National Natural Science Foundation of China (Grant Nos. 10574132, 10274088 and 10405025), the Talent Introduction Project of Xianyang Normal University (Grant No. 05XSYK103) and the Education Commission Foundation of Shaanxi Province (Grant No. 04JK300)     

Configuration rearrangement effects on beam-foil projectileK X-rays

A beam-foil projectile with one or moreK-vacancies will change itsL-shell configuration many times via collisions with target atoms before a (the)K-vacancy becomes filled. This process is referred to as “configuration squelching.” Each configuration will exist for a much shorter duration, namely, the mean squelching time, than the total mean life of theK-shell vacancy. It can be shown that configuration squelching will result in the in-foil projectile ionK X-ray satellite components being both a) shifted in their mean energy and b) appreciably broadened as compared with the post-foil spectrum. Also, c) the relative intensities of the spectral lines will become reduced the more, the greater the corresponding configuration lifetime, and metastable state decay radiation may effectively disappear.