Ag(111)和Au(111)上铋的初始生长行为

半金属铋(Bi)的表面合金具有的Rashba效应,和其具体结构性质有重要关联.本文结合扫描隧道显微镜(STM)和密度泛函理论(DFT),系统地研究了Bi原子在Ag(111)和Au(111)上的不同初始生长行为.在室温Ag(111)上,连续的Ag2Bi合金薄膜会优先在Ag台阶边缘形成;在570 K Ag(111)上,随着...     

(Ga,Mn)As 体系中Mn自补偿效应的第一性原理研究

基于密度泛函理论的赝势平面波方法计算了处于填隙位置磁性原子(MnI)对(Ga,Mn) As体系电子结构和磁性的影响. 计算结果表明MnI在GaAs中是施主；代替Ga位的MnGa 与MnI的自旋按反铁磁序排列；静电相互作用使MnGa，MnI倾向于形成MnGa_MnI对. MnI的存在一方面补偿了(Ga,Mn)As中的空穴，降低了空穴浓度；同时还使邻近的MnG a失活. MnI的存在对获得高居里温度的(Ga,Mn)As是极为不利的. 关键词： (Ga Mn)As 稀磁半导体 密度泛函理论     

Charging of metal adatoms on ultrathin oxide films: Au and Pd on FeO/Pt(111)

We present a combined experimental (STM/scanning tunneling spectroscopy) and theoretical (density functional theory) study on the deposition of Au and Pd metal atoms on FeO/Pt(111) ultrathin films. We show that while the Pd atoms are only slightly oxidized, the Au atoms form positive ions upon deposition, at variance to a charge transfer into the Au atoms as observed for MgO/Ag(100). The modulation of the adsorption properties within the surface Moiré cell and the charging induce the formation a self-assembled array of gold adatoms on FeO/Pt(111), whereas Pd atoms are randomly distributed.     

Simulation of surfactant effects on the growth of metal homoexpitaxial Sb-Ag/Ag(111)

A kinetic Monte Carlo simulation is performed in order to study the effect of Sb atoms as a surfactant on the growth of Ag on Ag(111).In our model the repulsive mechanism in which the surfactant Sb atoms repel diffusing Ag adatoms,and the exchange mechanism between Ag and Sb atoms,are considered.Our simulations show that the effects of Sb atoms for Ag/Ag(111) growth system are mainly to increase the chances for Ag atoms to overcome the Ehrlich-Schwoebel barrier both in the interlayer growth and along the edge diffusion.The influence of the coverage of Sb atoms and substrate temperature on the growth of Ag/Sb/Ag(111) is discussed.     

Effects of the azimuthal-angle focusing of atoms ejected from the (001) Ni and (001) Au faces

The features of the azimuthal-angle focusing of atoms sputtered from the surfaces of the Ni (001) and Au (001) faces are studied by molecular dynamics using computer simulation. The degree of anisotropy of the azimuthal-angle distribution for atoms sputtered from the (001) Au surface is found to be higher than for atoms sputtered from the (001) Ni face. It is shown that two maxima are observed at comparatively small polar observation angles in the azimuthal-angle distribution in the directions in which Wehner spots are formed, i.e., to the left and to the right of the center of the lens formed by two neighbors closest to the ejected atom. The maxima are shifted from the center with a decrease in the polar observation angle. This feature occurs due to the rainbow scattering effect. The contribution of atoms overfocused with respect to the lens center is studied. All overfocused atoms are found to be strongly blocked. When atoms are ejected from the (001) Au face, the interaction cross section strongly increases due to an increase in the atomic number, and the effects of blocking and focusing appear to be more pronounced.     

Simultaneous magneto-optical trapping of a boson-fermion mixture of metastable helium atoms

We simultaneously confine fermionic metastable 3He atoms and bosonic metastable 4He atoms in a magneto-optical trap. The trapped clouds, containing up to 1.5 x 10(8) atoms of each isotope, are characterized by measuring ions and metastable helium atoms escaping from the trap. Optical pumping of 3He atoms to a nontrapped hyperfine state is investigated and it is shown that large atom numbers can be confined without additional repumping lasers. Unique possibilities for quantum degeneracy experiments with mixtures of spin-polarized metastable 3He and 4He atoms are indicated.     

氦喷嘴激光飞行时间质谱仪系统传输效率的测定

建立了一套氦喷嘴激光飞行时间质谱仪系统并进行了离线模拟研究.其工作原理是:首先在原子化室蒸发产生样品气态原子来模拟核反应产物,然后利用氦气传输和氦喷嘴技术,使样品原子形成准直原子束与激光作用.通过激光共振激发电离实现原子序数Z的选择,再利用飞行时间质谱技术来确定原子量A,实现样品原子的分离与鉴别.通过用²⁴Na的放射性测量的方法对谱仪系统效率进行了研究,其传输效率约为17%.     

Stability of small mixed clusters of 4He and 3He atoms

The existence of small helium clusters containing a variable number of 4He and 3He atoms is studied within a variational Monte Carlo calculation employing the Aziz HFD-B(HE) pair interaction. The clusters 4He(2) support one and two 3He atoms; however, the system with three 3He atoms is metastable, and the next bound system requires at least 18 fermions. All clusters obtained by adding 3He atoms to the trimer 4He(3) and the tetramer 4He(4) are bound, but the clusters 4He(3)-3He(3,4,5) and 4He(3,4)-3He(9) are metastable. All remaining clusters with three or more bosons and any number of fermions are stable.     

Ab initio study of the fcc-WC(1 0 0) surface and its interaction with cobalt monolayers

The WC(1 0 0) surface has been studied by using ab initio methods of the density functional theory and pseudopotentials. Calculations have shown that surface and undersurface atoms move from their bulk positions. Namely, carbon atoms moved outward, while tungsten atoms moved inward. Five geometric cases for Co/WC(1 0 0) system were compared: (A) Co atoms are above C atoms; (B) Co atoms are above W atoms; (C) Co atoms are in the four-fold sites above WC pairs; (D and E) Co atoms are above the W-W-C and C-C-W three-fold sites, respectively - and the (A) case has been found to be energetically preferable. In all cases, Co layers have been found to be ferromagnetic. The densities of states for the bulk fcc-WC, the WC(1 0 0) surface, and the WC/Co system were compared.     

Atomically precise placement of single dopants in si

We demonstrate the controlled incorporation of P dopant atoms in Si(001), presenting a new path toward the creation of atomic-scale electronic devices. We present a detailed study of the interaction of PH3 with Si(001) and show that it is possible to thermally incorporate P atoms into Si(001) below the H-desorption temperature. Control over the precise spatial location at which P atoms are incorporated was achieved using STM H lithography. We demonstrate the positioning of single P atoms in Si with approximately 1 nm accuracy and the creation of nanometer wide lines of incorporated P atoms.     

Chemisorption of Fe on Au-passivated Si（001） surface

The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.     

Computation of vector coupling coefficients for atoms with one and two open shells in the Hartree–Fock approximation

A new way to introduce and calculate vector coupling coefficients (VCCs) is proposed for computations in a Hartree–Fock approximation of atoms with one and two open shells. In the case of atoms with one open shell (Roothaan method), the obtained formulas for VCCs are applicable to the calculation of all terms of such atoms without exception. The VCCs are also calculated for a number of configurations of atoms with two open shells (Huzinaga method). The correctness of the obtained VCCs is confirmed by numerous calculations of energies and dipole polarizabilities for atoms with one and two open shells.     

Analysis of the production and clusterization of iron atoms under pulsed laser photolysis of Fe(CO)5

Atomic-resonance absorption spectroscopy is used to study the production and loss of iron atoms under dissociation of the Fe(CO)₅ vapor in a quartz reactor that is induced by the pulses of the KrF excimer laser. Iron atoms populate the ground state owing to the quenching of the excited states generated in the course of the laser photolysis and are detected using the resonance absorption at a wavelength of 385.99 nm. The effective quenching rates are in good agreement with the known rates of the quenching of metastable iron atoms by the Fe(CO)₅ molecules. It is demonstrated that a loss of iron atoms is related to the recombination with dimer and trimer formation and the secondary atomic reactions with the Fe(CO)₅, CO, and FeCO molecules. The rates of the main elementary reactions responsible for the loss of iron atoms are determined using the comparison of the experimental results and kinetic simulation data.     

~(87)Rb玻色-爱因斯坦凝聚体的快速实验制备

采用二维磁光阱产生了-个快速~(87)Rb原子流,并在高真空的三维磁光阱中实现了~(87)Rb原子的快速俘获,进一步采用射频蒸发冷却技术实现了原子云的预冷却,然后将原子转移到远失谐的光学偶极阱中蒸发得到了玻色-爱因斯坦凝聚体.实验上可以在25 s内完成三维磁光阱的装载(约1.0×10~(10)个~(87)Rb原子),然后经过16 s的冷却过程最终在光学偶极阱中获得5.0×10~5个原子的玻色-爱因斯坦凝聚体.实验重点研究了二维磁光阱的优化设计和采用蓝失谐大功率光束对四极磁阱零点的堵塞,抑制四极磁阱中原子的马约拉纳损耗,更加有效地对原子云进行预冷却.     

Tensor LEED analysis for the electrodeposited Pt(1 1 1)-(3×3)–Ag,I surface structure

A crystallographic analysis is reported using low-energy electron diffraction (LEED) in the tensor LEED approach for the electrodeposited coadsorption (3×3) structure with 4/9 monolayer (ML) of silver and 4/9 ML of iodine on the Pt(1 1 1) surface. The structure approximates a two-layer slice of bulk AgI cut parallel to its (1 1 1) plane and superimposed on the substrate with the Ag atoms in contact with the topmost Pt(1 1 1) layer, and the I atoms forming an overlayer on the Ag atoms. There are two types of Ag atoms in the (3×3) unit mesh; one type bonds to a single Pt atom, while the other type bonds to three Pt atoms. The average Ag–Pt bond distances are close to 2.48 and 2.82 Å respectively for the one and three-coordinate Ag atoms, but both types of Ag atoms bond to three I atoms with an average Ag–I distance of 2.67 Å. No significant corrugation is observed for either the I layer or the Ag layer.     

Theory of coherent,degenerate two-photon absorption and emission

The theory of the coherent, two-photon resonant interaction of a monochromatic field with N atoms is given. It is seen that the dynamics of the atom-field system can be completely determined when the field is “strong”. Two specific examples are given: (i) two-photon absorption by atoms in ground state, and (ii) stimulated two-photon emission by fully excited atoms, assuming a coherent field in both cases. In case (ii), the field shows photon-antibunching after the decay of half of the atoms. The merits of our approach are shown by comparing with other treatments. Our results can also be applied to certain degenerate four-wave mixing processes which are described by a similar Hamiltonian.     

Spontaneous decay in a system of two spatially separated atoms (One-dimensional case)

The problem of the dynamics and the spectrum of spontaneous radiation is solved for a system of two atoms in one-dimensional space. In order to single out, to the maximum possible degree, phenomena associated with the influence of spatially separated atoms on each other via the radiation field, the present analysis is performed precisely for the one-dimensional case. As a result, two effects are revealed and considered in detail: (i) the existence of stable (metastable) entangled superposition states at specific distances between the atoms and (ii) a considerable distinction between the spectra of photons emitted in two opposite directions from the system where only one of the atoms is initially excited. The possibilities of observing these effects are discussed.     

Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study

Oxidation corrosion of steels usually occurs in contact with the oxygen-contained environment, which is accelerated by high oxygen concentration and irradiation. The oxidation mechanism of steels is investigated by the adsorption/solution of oxygen atoms on/under body-centered-cubic (bcc) iron surfaces, and diffusion of oxygen atoms on the surface and in the near-surface region. Energetic results indicate that oxygen atoms prefer to adsorb at hollow and long-bridge positions on the Fe(100) and (110) surfaces, respectively. As the coverage of oxygen atoms increases, oxygen atoms would repel each other and gradually dissolve in the near-surface and bulk region. As vacancies exist, oxygen atoms are attracted by vacancies, especially in the near-surface and bulk region. Dynamic results indicate that the diffusion of O atoms on surfaces is easier than that into near-surface, which is affected by oxygen coverage and vacancies. Moreover, the effects of oxygen concentration and irradiation on oxygen density in the near-surface and bulk region are estimated by the McLean's model with a simple hypothesis.     

The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

In this work, an armchair model of the (4,4) boron phosphide nanotubes (BPNTs) with a 1-nm length and consisting of 32 B and 32 P atoms is considered to study the influence of doping three atoms of aluminum in sites of boron (B_3AlPNTs) and three atoms of nitrogen in sites of phosphors (BP_3NNTs) on the electrostatic structure properties. The mouths of nanotubes are capped by hydrogen atoms in order to saturate the dangling bonds of the boundaries and to decrease the calculation time. The structures of BPNTs, B_3AlPNTs and BP_3NNTs are optimized by performing the level of density functional theory (DFT) using 6-31G^? basis set. The optimized structures are used for calculating the chemical shielding (CS) tensors and nuclear magnetic resonance parameters such as isotropic chemical shielding (CS^I) and anisotropic chemical shielding (CS^A). The results reveal that in both models of B_3AlPNTs and BP_3NNTs by doping N atoms the chemical shielding parameters of P and B atoms, which are directly connected to the Al and N atoms decreased and the other sites significantly changed.     

Micropolar beam model for nanocrystalline material consisting of linear chains of atoms

A discrete model of a linear chain of atoms has been developed with regard to the noncentral and rotational (moment) interactions between atoms. The transition from a discrete to continuous model is performed. It is shown that the obtained continuous model of a chain of atoms coincides with the model of the applied micropolar beam model. Lagrangians for the discrete and continuous models of linear chains of atoms are constructed.