Al(111)/Al_3Li(111)的界面性质

运用基于第一性原理的平面波贋势法,计算研究了Al (111)/Al_3Li (111)的界面性质.结果表明:Al (111)/Al_3Li (111)的界面具有三种原子配位关系结构,其中界面处仍保持与基体Al一致的三明治堆垛构型的界面稳定性最好.计算表明,该结构界面最薄弱层,位于Al_3Li (111)内,其分离功最小(约1.53 J/m~2),强度最弱,而基体Al和Al_3Li内部的强度随着到界面距离的增大而逐渐增强.     

Comparing the band structure of Ag(1 1 1) monolayers on Ni(1 1 1) and Ni (0 0 1)

Ag(1 1 1) monolayers prepared on two substrates, Ni(1 1 1) and Ni(0 0 1), were studied with angle-resolved photoemission; their two-dimensional band dispersions were found to be identical within experimental uncertainties. Comparing the present results with those for Ag/Cu(0 0 1), the major difference is just a shift of 0.32 eV in all the binding energies. Thus the band topology of Ag overlayers in these systems is quite insensitive to the electronic and atomic structures of the substrates.     

Structure of the laser annealed Si(1 1 1)-(1 × 1) surface

LEED analysis of the laser annealed Si(1 1 1)-(1 × 1) surface shows that a model with a graphite-like top double layer of atoms with a spacing of 2.95±0.02 Å from the second double layer describes the LEED data as well as the Zehner model, but involves large displacements of the atoms normal to the surface as required by ion scattering results. It is suggested that this model provides a natural interpretation of the low energy He atom scattering data for the Si(1 1 1)-(7 × 7) surface.     

Contrasting ion neutralisation spectra of Ni(1 1 1) and W(1 1 0) surfaces

We present the results of an appropriate calculation of the ion neutralisation spectrum of W(1 1 0) exposed to a beam of very low energy He⁺ ions. The calculated spectrum shows considerable structure in contrast to the spectrum of Ni(1 1 1). It appears, therefore, that experimental data on W(1 1 0), presently non available, would be most useful in understanding the ion neutralisation process.     

Schottky barriers on diamond (1 1 1)

We have measured Schottky barrier heights Ø_B = 1.3 eV for Au and Ø_B = 1.5 eV for Al on (p-type) diamond(1 1 1)?(1 × 1) using photoelectron spectroscopy with synchroton radiation. These barrier heights yield a barrier index of S = 0.2, which is closer to the values for Si and Ge (S ～ 0.1) than to the value S = 0.4 calculated for jellium on an ideal diamond(1 1 1) surface. After reacting Al with the diamond surface by annealing to 800° C, we find that Ø_B decreases by 0.24 to 1.25 eV.     

Precise semiconductor nanotubes and nanoshells fabricated on (1 1 0) and (1 1 1) Si and GaAs

In our previous works, we showed that ultrathin epitaxial heterofilms (down to two monolayers for the case of InGaAs/GaAs) can be controllably detatched from substrates and rolled, under the action of internal stresses, into various cylindrical micro- and nanoshells (tubes, scrolls, rings, spirals, etc.). The present review outlines the cornerstone stages in the development of this fabrication technology for semiconductor and metal nanoobjects, including: (1) directional rolling of films yielding 3D micro- and nanoshells of various shapes; (2) assembling of micro- and nanoshells in more complex architectures; (3) super-critical drying of nanoshells, and (4) formation of nanoshells whose sizes can be precisely controlled in three dimensions.With this technology new possibilities that open up for the use of strained films, selectively, grown on uncommonly used (1 1 0) and (1 1 1) surfaces, are presented. The role of mechanical anisotropy in the formation of the 3D nanoshells and the electrical and mechanical properties of formed nanotubes are discussed.     

AB(~1∑,J)+C(~(S_1)l_(1i_1))→AB(~1∑,J′)+C(~(S_1)l_((1j_1)′))+C(~(S_2)l_((2j_2)′))中电子传能与转动传能的量子干涉(英文)

本文为了进一步在理论上对AB(~1∑,J) C(~(S_1)l_(1i_1))→AB(~1∑,J′) C(~(S_1)l_((1j_1)′)) C(~(S_2)l_((2j_2)′))的转动传能量子干涉进行研究,提出了理论模型,此模型对理解和进行实验是非常重要的.在含时一级波恩近似的基础上,考虑各向异性相互作用势,推导出衡量干涉程度的干涉角,并讨论完全干涉的情况,得到影响几率比的因素.     

Growth of epitaxial thin Pd(1 1 1) films on Pt(1 1 1) and oxygen-terminated FeO(1 1 1) surfaces

Thin Pd films (1-10 monolayers, ML) were deposited at 35 K on a Pt(1 1 1) single crystal and on an oxygen-terminated FeO(1 1 1) monolayer supported on Pt(1 1 1). Low energy electron diffraction, Auger electron spectroscopy, and Kr and CO temperature programmed desorption techniques were used to investigate the annealing induced changes in the film surface morphology. For growth on Pt(1 1 1), the films order upon annealing to 500 K and form epitaxial Pd(1 1 1). Further annealing above 900 K results in Pd diffusion into the Pt(1 1 1) bulk and Pt-Pd alloy formation. Chemisorption of CO shows that even the first ordered monolayer of Pd on Pt(1 1 1) has adsorption properties identical to bulk Pd(1 1 1). Similar experiments conducted on FeO(1 1 1) indicate that 500 K annealing of a 10 ML thick Pd deposit also yields ordered Pd(1 1 1). In contrast, annealing of 1 and 3 ML thick Pd films did not result in formation of continuous Pd(1 1 1). We speculate that for these thinner films Pd diffuses underneath the FeO(1 1 1).     

Beryllium overlayers on Mo(1 1 2) and Mo(0 1 1) surfaces

Low-energy electron diffraction, Auger electron spectroscopy and contact potential difference methods have been used to study formation of Be overlayers on the Mo(1 1 2) and (0 1 1) surfaces in the temperature range from T = 78 K up to the beginning of Be desorption. At a coverage θ = 1, where θ is defined as the ratio between concentrations of adatoms and surface substrate atoms, overlayers were found to be pseudomorphic on both the substrates. Various types of close-packed Be structures were observed at θ > 1. Annealing of the Mo samples covered with Be caused not only overlayer ordering, but also a partial solution of Be in the near-surface layer of Mo and creation of a surface alloy. It is inferred that the work function changes, positive on Mo(1 1 2) up to 0.4 eV and negative on Mo(0 1 1) down to ? 0.6 eV, are caused mainly by changes in surface roughness while the contribution of polarization of the BeMo adsorption bond seems to be only minor.     

Experimental determination of the helium 2(3)P(1)-1(1)S0 transition rate

We present the first experimental determination of the 2(3)P(1)-1(1)S0 transition rate in helium and compare this measurement with theoretical quantum-electrodynamic predictions. The experiment exploits the very long (approximately 1 minute) confinement times obtained for atoms magneto-optically trapped in an apparatus used to create a Bose-Einstein condensate of metastable (2(3)S1) helium. The 2(3)P(1)-1(1)S0 transition rate is measured directly from the decay rate of the cold atomic cloud following 1083 nm laser excitation from the 2(3)S1 to the 2(3)P1 state, and from accurate knowledge of the 2(3)P1 population. The value obtained is 177+/-8 s(-1), which agrees very well with theoretical predictions, and has an accuracy that compares favorably with measurements for the same transition in heliumlike ions higher in the isoelectronic sequence.     

Two-photon photoemission from Ni (1 1 0) and (1 1 1) surfaces

Photoemission was observed when the samples were irradiated with photons in the energy range from 2.5 to 3.3 eV from a tunable dye laser with an intensity of 10⁸Wcm^?2. The emission shows a quadratic intensity dependence. The variation with angle of incidence and polarization is different for the two surfaces. The result obtained from the (1 1 0) surface is discussed with help of the band structure as a two-photon surface photoelectric effect.     

AB(1∑,J)+C(S1l1i1)→AB(1∑,J'')+C(S1l1j1'')+C(S2l2j2'')中电子传能与转动传能的量子干涉

本文为了进一步在理论上对AB(1∑,J)+C(S1l1i1)→AB(1∑,J')+C(S1l1j1')+C(S2l2j2')的转动传能量子干涉进行研究,提出了理论模型,此模型对理解争进行实验是非常重要的.在舍时一级波恩近似的基础上.考虑各向异性相互作用势,推导出衡量干涉程度的干涉角,并讨论完全干涉的情况,得到影响几率比的因素.     

AB(~1∏,J)+C(~(s_1)l_(1j_1))→AB(~1∏,J′)+C(~(s_1)l_(1j_1)′)+C(~(s_2)l_(2j_2)′)电子和转动传能的电子量子干涉

在我们以前的理论研究中,给出了AB(1∏,J) C(sli)→AB(1∏,J′) C(slj′)碰撞诱导电子和转动传能的理论模型.为了进一步在理论上研究AB(1∏,J) C(s1l1j1)→AB(1∏,J′) C(s1l1j1′) C(s2l2j2′)的电子和转动传能的电子量子干涉,以波恩奥本海默近似为基础,考虑各项异性Lennard-Jones相互作用势,给出了其理论模型.得出了衡量干涉程度的干涉角,对完全干涉的情况进行了讨论,得出了决定几率比的因素,此理论模型对理解和进行这种类型的实验是很重要的.     

Boundary A1(1) Face Model

In this paper, we study the boundary state and its dual state in A₁⁽¹⁾ face model with a fixed boundary weight condition, which corresponds to the diagonal solution to boundary Yang-Baxter equation in face model. We also give the correlation functions in this boundary A₁⁽¹⁾ face model.     

Optical-Optical Double Resonance Spectroscopy of the H1(u)((3)P(1))-A(3)Pi(1u)-X(1)Sigma(+)(g) Transition of I(2)

We report the analysis of the H1(u)((3)P(1)) state of I(2) by optical-optical double resonance. This state lies in the second tier of ion-pair states and its observation was achieved by using the (1 + 2) photoexcitation sequence using the A(3)Pi(1u) state as an intermediate. The molecular parameters were obtained from data for 0 相似文献   

Comparative study of (1 0 0) and (1 1 1)B InGaAs single quantum well laser diodes

In this work, a series of identical In_xGa_1−xAs/Al_yGa_1−yAs single quantum well laser diodes, grown on (1 0 0) and (1 1 1)B GaAs substrates, have been thoroughly studied. For all samples, clear evidence of reduced threshold current densities in the (1 1 1)B substrate has been observed in electroluminescence spectra at 17 and 300 K. Modelling of the devices, based on a self-consistent solution of Schrödinger–Poisson's equations, was utilised in order to reproduce the experimental results. The model incorporates strain and piezoelectric effects on the quantum well states, free carrier screening, overlap integral computation, and optical gain calculation. The underlying mechanism, that explains the threshold reduction observed in the (1 1 1)B laser diodes, is discussed based on the results of the modelling.     

Ab Initio Investigation of the ellipsis pi(2)(g) (X(3)Sigma(-)(g), 1(1)Delta(g), 1(1)Sigma(+)(g)) Electronic States of NCN. Study of the Renner-Teller Effect in the 1(1)Delta(g) State

Large-scale CI calculations are carried out to obtain accurate potential energy surfaces for the ellipsis pi(2)(g) manifold (X(3)Sigma(-)(g), 1(1)Delta(g), 1(1)Sigma(+)(g)) of electronic states of NCN. Separation of the low-lying singlet states from the triplet ground state is computed in close agreement with the results of a recent photoelectron study by T. R. Taylor, R. T. Bise, K. R. Asmis, and D. M. Neumark [Chem. Phys. Lett. 301, 413-416 (1999)]. Vibronic coupling (Renner-Teller effect) in the 1(1)Delta(g) state is studied by means of a perturbative and a variational approach. Results of the present ab initio study confirm explicitly the rho(4) dependence postulated for the splitting of bending potential curves in Delta electronic states at small deviations from linearity. Copyright 2000 Academic Press.     

CO oxidation on Pd(1 1 1), Pt(1 1 1), and Rh(1 1 1) surfaces studied by infrared chemiluminescence spectroscopy

The infrared (IR) chemiluminescence studies of CO₂ formed during steady-state CO oxidation over Pd(1 1 1), Pt(1 1 1), and Rh(1 1 1) surfaces were carried out. Analysis of their emission spectra indicates that the order of the average vibrational temperature () values of CO₂ formed during CO oxidation was as follows: Pd(1 1 1) > Pt(1 1 1) > Rh(1 1 1), and the order is coincident with the potential energy in the transition state expected by the theoretical calculations. Furthermore, it is suggested that the bending vibrational temperature () can also be influenced by the angle of O-C-O (∠_OCO) of the activated complex in the transition state, which has also been proposed by the theoretical calculations.     

A PdO(1 0 1) thin film grown on Pd(1 1 1) in ultrahigh vacuum

We present experimental results demonstrating that a high quality PdO(1 0 1) thin film can be grown on Pd(1 1 1) in ultrahigh vacuum by oxidizing the metal at 500 K using an oxygen atom beam, followed by annealing to 675 K. Low energy electron diffraction (LEED) images show that the [0 1 0] direction of the PdO(1 0 1) thin film aligns with the [−1 1 0] direction of the Pd(1 1 1) substrate, and that the PdO film grows in three degenerate domains, rotated 120° relative to one another. Based on excellent agreement between the experimental and simulated LEED patterns, we conclude that the surface structure of the PdO thin film deviates minimally from bulk-terminated PdO(1 0 1). Recent temperature programmed desorption (TPD) experiments also provide evidence that the PdO(1 0 1) thin film on Pd(1 1 1) is terminated by the stoichiometric surface in which half of the Pd atoms are coordinatively unsaturated (cus), corresponding to a cus-Pd atom density equal to about 35% of the surface density of Pd(1 1 1). The ability to generate a well-defined PdO(1 0 1) surface in ultrahigh vacuum should provide new opportunities for conducting model surface science studies of PdO, particularly studies aimed at elucidating the reactivity of PdO(1 0 1) toward species important in commercial applications of Pd catalysis.     

Growth and morphology of the epitaxial Fe(1 1 0)/MgO(1 1 1)/Fe(1 1 0) Trilayers

Growth and surface morphology of epitaxial Fe(1 1 0)/MgO(1 1 1)/Fe(1 1 0) trilayers constituting a magnetic tunnel junction were investigated by low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM). STM reveals a grain-like growth mode of MgO on Fe(1 1 0) resulting in dense MgO(1 1 1) films at room temperature as well as at 250 °C. As observed by STM, initial deposition of MgO leads to a partial oxidation of the Fe(1 1 0) surface which is confirmed by Auger electron spectroscopy. The top Fe layer deposited on MgO(1 1 1) at room temperature is relatively rough consisting of clusters which can be transformed by annealing to an atomically flat epitaxial Fe(1 1 0) film.