Surface mass transport of Ag and In on vicinal Si(111)

Mass transport of Ag and In on vicinal Si(111) has been investigated by scanning Auger microscopy (SAM). Highly anisotropic surface diffusion and surface electromigration due to direct current were observed for Ag and In adatoms on 0°−, 0.5°−, 3°− and 6°−off vicinal Si(111) surfaces. The diffusion on the intermediate layer is strongly enhanced in the direction parallel to the step edge for Ag adatoms, while it is remarkably suppressed in the direction perpendicular to the step edge for In adatoms. The activation energy of the diffusion for the Ag adatoms ranged between 0.81 and 1.3 eV, while that for In adatoms increased from 0.31 to 0.66 eV with increasing the vicinal angle. The anisotropic diffusion transport is explained in terms of the step structure and the difference in the binding energy at the step site and the terrace site.     

Stability of metal vicinal surfaces revisited

The stability of metal vicinal surfaces with respect to faceting is investigated using empirical potentials as well as electronic structure calculations. It is proven that for a wide class of empirical potentials all vicinal surfaces between (100) and (111) are unstable at 0 K when the role of third and farther nearest neighbors is negligible. However, electronic structure calculations reveal that the answer concerning the stability of vicinal surfaces is not so clear-cut. Finally, it is shown that surface vibrations at finite temperatures have little effect on the stability of vicinal surfaces.     

A LEED study of UO2(∼100) vicinal surfaces

The ordering and faceting properties of UO₂(～100) vicinal surfaces have been studied via LEED and Auger measurements. The measurements have demonstrated a reduced tendency for step ordering on UO₂(～100) vicinal surfaces when compared to step ordering on UO₂(～111) vicinal surfaces. The UO₂(～100) vicinal surfaces were observed to decompose irreversibly into low-index facets, including prominent (100) facets, at temperatures below those needed for creation of lowest index faceting on UO₂(～111) vicinal surfaces. These properties suggest that (100) terraces, in contrast to (111) terraces, act as surface diffusion barriers that limit longrange surface communication while growing at the expense of intermediate faceting stages.     

Observation of giant resonance phenomena in the two-step mechanism of electron-Xe collision

We report an (e,2e) binding energy spectrum of Xe obtained at an impact energy of 2.1 keV, which covers the binding energy range up to 220 eV. The result is directly compared with data from high-energy photoelectron spectroscopy. It is found that an (e,2e)-specific, very broad band appears at around 120 eV, although in other energy regions the binding energy spectra by the two methods are in good agreement. The presence of such a band is revealed for the first time, which can be attributed to the second-order effects of the electron-target interaction that involves giant resonance phenomena of the Xe 4d electron.     

Instability and wavelength selection during step flow growth of metal surfaces vicinal to fcc(001)

We study the onset and development of ledge instabilities during growth of vicinal metal surfaces using kinetic Monte Carlo simulations. We observe the formation of periodic patterns at [110] close packed step edges on surfaces vicinal to fcc(001) under realistic molecular beam epitaxy conditions. The corresponding wavelength and its temperature dependence are studied in detail. Simulations suggest that the ledge instability on fcc(1,1,m) vicinal surfaces is controlled by the strong kink Ehrlich-Schwoebel barrier, with the wavelength determined by dimer nucleation at the step edge. Our results are in agreement with recent continuum theoretical predictions, and experiments on Cu(1,1,17) vicinal surfaces.     

Image-potential states on stepped Cu (001) surfaces

Image-potential states on Cu (117) and Cu (119) surfaces were studied by means of two-photon photoelectron spectroscopy. The regular array of steps generates a lateral potential on the vicinal surfaces, which modifies the surface-electronic structure. Compared to Cu (001), the band bottom of the n=1 image-potential states shifts by 40 meV to lower binding energy. The periodicity of the step-induced superlattice manifests itself as back-folding of the n=1 and 2 dispersion bands. At the surface Brillouin zone boundary a mini-gap opens with a width of 135 meV for the first image-potential state on Cu (117). On the vicinal surfaces the lifetime of the image-potential states is reduced by a factor of three as compared to Cu (001). This is attributed to a narrowing of the surface-projected bulk-band gap when projected along the [11n] direction. While the dephasing rate of the first image-potential state is close to the decay rate, higher members of the Rydberg-like series show negligible dephasing. Received: 16 October 2001 / Revised version: 9 April 2002 / Published online: 6 June 2002     

Interplay between atomic and mesoscopic order on gold vicinal surfaces

Self-organization on Au(1,1,1) vicinal surfaces provides a unique opportunity to study the interplay between atomic and mesoscopic order. First, experimental results demonstrate the different interactions between steps and surface reconstruction on Au(1,1,1) vicinal surfaces. Depending on the step atomic structure, lines of discommensurations are found to be either parallel or perpendicular to the step edges. This leads to a complete understanding of the mesoscopic self-organization on theses surfaces, which drastically depends on the step structure. This points out the crucial role played by the edge energy cost which can monitor the faceting periodicity in a wide range of values.     

Core-electron binding energies in atoms and monolayers adsorbed on metallic substrates

A Born-Haber cycle analysis of photoemission from atoms and monolayers adsorbed on metallic surfaces elucidates the effects of the substrate on the initial and final state contributions to measured core-electron binding energies. For rare gases both a dependence on the work function of the substrate and on the final state screening energy are identified. Depending on the relative magnitudes of the work function of the substrate and the ionization potential of the core-ionized atom, the screening charge may reside either in the substrate or on the adsorbate atom itself. Within the monolayer range, the coverage-dependence of the core-electron binding energy is shown to be largely a final-state effect. The Born-Haber cycle relating the Auger decay energy of an adsorbed core-ionized atom to that of a similar free atom is also presented. These formulations are tested using data for Xe adsorbed on Pd and Cs.     

Reconstruction behaviour of fcc(110) transition metal surfaces and their vicinals

The fcc(110) surfaces are well known for their strong tendency to missing-row (MR) type reconstructions either in the clean state (Au, Pt) or driven by adsorbates (Ni, Cu, Pd, Ag). The present knowledge on the different reconstruction behaviour of flat (110) surfaces is reviewed. The survey focuses on recent scanning tunneling microscopy (STM) studies, which for the first time also elucidate the dynamics of the reconstruction process for the various systems. An overview of our recent STM and low energy electron diffraction studies on vicinal Au(110) and Ni(110) surfaces is given, aiming for a deeper understanding of the influence of steps on reconstruction behaviour of fcc(110) surfaces on the one hand, and on the stability of reconstructing vicinal surfaces on the other. Finally, we report on the reconstruction behaviour of Ir(110), which stabilizes in the clean state by formation of mesoscopic (331) facets and dereconstructs to the (1×1) phase upon oxygen adsorption at 700–900 K.     

第一性原理研究Zr的掺杂对Xe在UO_2中溶解能力的影响

Zr既是反应堆中核燃料组件的包壳材料,也是核燃料UO_2的一种裂变产物,不可避免地会掺杂到UO_2中,对其性质等产生一定的影响.本文通过第一性原理密度泛函理论计算,研究了Zr掺杂所引起的Xe在UO_2中溶解能力的变化.首先应用引入Hubbard U修正的广义梯度近似密度泛函计算了U,O间隙和空位缺陷的形成能,结果与文献值符合,验证了计算方法的可靠性.在此基础上对Zr掺杂后空位缺陷的形成能及Xe吸附到空位缺陷所需的结合能的变化情况进行了研究.结果表明,Zr的掺杂会增加空位缺陷的形成能,减小大部分Xe吸附的结合能,且空位缺陷形成能的变化量普遍更大,从而在整体上增加了Xe在UO_2中的溶解能.说明在UO_2中,Zr掺杂主要是通过增加缺陷的形成难度而减弱了Xe在其中的溶解能力.     

The characteristic spectral lines of target atoms in the impact of ~(40)Ar~(q+) ions on metal surfaces

1 Introduction It has been found that a large number of ions and atoms can be sputtered; and elec-trons and X-ray can be emitted in the impact of slow highly charged ions (SHCI) onmetal surfaces. It has also been shown that a slow highly charged ion can deposit anamount of potential energy ranging from tens to hundreds of keV within a nanometer-sized volume on femtosecond time scale during impinging on a solid surface. Theequivalent power density is about 1014 W/cm2 and bombardment craters …     

Step patterns on vicinal reconstructed surfaces

Step patterns on vicinal (2 × 1) reconstructed surfaces of noble metals Au(110) and Pt(110), miscut towards the (100) orientation, are investigated. The free energy of the reconstructed surface with a network of crossing opposite steps is calculated in the strong chirality regime when the steps cannot make overhangs. It is explained why the steps are not perpendicular to the direction of the miscut but form in equilibrium a network of crossing steps which make the surface to look like a fish skin. The network formation is the consequence of competition between the — predominantly elastic — energy loss and entropy gain. It is in agreement with recent scanning tunnelling microscopy observations on vicinal Au(110) and Pt(110) surfaces.     

Determination of the neutron binding energy of the delayed neutron emitter137Xe

The neutron binding energy of¹³⁷Xe has been deduced to be 4025.2±0.6 keV from a study of the¹³⁶Xe(n, γ)¹³⁷Xe reaction. The importance of a precise value for this quantity is due to the fact that an accurate determination of binding energies of delayed neutron emitters is possible only for⁸⁷Kr and¹³⁷Xe, neighbouring stable isotopes. Nuclear reaction.¹³⁶Xe(n,γ), enriched target; measurede89-01, deduced neutron binding energy, Ge(Li) detector.     

Identification of step atoms by high resolution core level spectroscopy

Vicinal Rh(111) surfaces are studied with high resolution core level photoemission. We demonstrate the possibility to distinguish between the different kinds of surface atoms on these surfaces by virtue of their 3d core level binding energies. In particular, the low coordinated step atoms are found to exhibit a clear fingerprint in Rh 3d spectra. We demonstrate how this may be used to show that initial oxygen adsorption occurs on the steps and not on the terraces of the vicinal surfaces.     

Diffusion en surface de l'argent sur les plans (001), (111), (110) et des surfaces vicinales du cuivre

The diffusion coefficients of silver on singular and vicinal surfaces of copper have been measured using an oxidation method to determine the concentration profiles. The diffusion was carried out under ultra high vacuum at low temperature (250 to 500 °C) with a low concentration of the diffusing species (less than 0.5 monolayers). Comparison of the results with the terrace-ledge-kink model shows that the diffusion occurs along the ledges and also explains the diffusion on the vicinal surfaces. The differences between this model and the diffusion observed on the singular surfaces are explained by the presence of separated ledge loops on these surfaces.     

Si(001)邻面上与台阶有关的电子态

我们用角分辨光电子谱(ARUPS)研究了Si(001)邻面上与台阶有关的电子态。在对称点Γ(K₁₁=0),发现此态的能级在E_F以下0.5—0.6eV处。同时还测得该态的色散(<0.3eV)比正常的Si(001)表面态的色散(0.6—0.7eV)来得小。 关键词：     

First principles studies of a Xe atom adsorbed on Nb(1 1 0) surface

We study adsorption sites of a single Xe adatom on Nb(1 1 0) surface using a density functional theory approach: the on-top site is the most favorable position for adsorption. We compare the binding features of the present study to earlier studies of a Xe adatom on close-packed (1 1 1) surfaces of face-centered cubic metals. The different features are attributed through a microscopic picture to the less than half filled d-states in Nb.     

A LEED study of the deposition of carbon on platinum crystal surfaces

The deposition of carbon is studied by LEED on four platinum crystal faces: two low-index surfaces Pt(100), Pt(111)and two stepped surfaces Pt(S) ? [5(100) × (111)], a vicinal of (100), Pt(S)?[6(111) × (100)], a vicinal of (111). Carbon, generated by flowing ethylene onto the hot platinum, causes the formation of a graphitic overlayer and surface rearrangements of the substrate. The threshold temperature for graphitization is the lowest on Pt(100). The overlayer exhibits a single preferred orientation on Pt(100), several orientations on Pt(111) and its vicinal. Ordered carbon structures can be detected on the vicinal of (111) for low carbon doses. The orientations found in spot patterns (perfect registry) or ring-like patterns (imperfect alignment) can be associated with a coincidence-site lattice condition at the Pt/C interface. Faceting is observed except on Pt(111); the vicinal of (100) is particularly unstable. The stepped array on the vicinal of (111) starts to disorder at 350°C and can be converted into a hill and valley configuration at higher temperatures and carbon doses. Implications for catalytic studies are discussed.     

Unidirectional hexagonal rare-earth disilicide nanowires on vicinal Si(100)-2×1

Rare-earth disilicide nanowires grown on vicinal Si(100) with a miscut of 2–2.5° toward the [110] azimuth at 600 °C were studied by scanning tunneling microscopy and compared with those grown on flat Si(001). In contrast to rare-earth disilicide nanowires grown on flat Si(100) surfaces, the nanowires grow unidirectionally along the [01̄1] direction of the vicinal Si(100) surface. Rare-earth disilicide nanowires form bundles composed of single nanowire units on both flat and vicinal surfaces. Yet, on the vicinal surface, the bundle width is comparable to the width of the terrace. The average nanowire length on the vicinal substrate is longer than that on the flat substrate. Scanning tunneling spectroscopy shows that the rare-earth disilicide nanowires have metallic properties. PACS 81.07.Vb; 81.16.Dn; 68.65.La; 68.37.Ef     

基于蒙特卡罗方法的4H-SiC(0001)面聚并台阶形貌演化机理

针对SiC外延生长中微观原子动力学过程,建立了一个三维蒙特卡罗模型来研究偏向■或■方向4H-SiC(0001)邻晶面上台阶形貌演化过程,并且利用Burton-Cabera-Frank理论分析了其形成机理.在蒙特卡罗模型中,首先建立了一个计算4H-SiC晶体生长过程的晶格网格,用来确定Si原子和C原子晶格坐标以及联系它们之间的化学键;其次,考虑了原子在台阶面上的吸附、扩散,原子在台阶边上的附着、分离以及传输等过程;最后,为了更加详细地捕捉微观原子在晶体表面的动力学过程信息,该模型把Si原子和C原子分别对待,同时还考虑了能量势垒对吸附原子影响.模拟结果表明:在偏向■方向的4H-SiC(0001)邻晶面,有一个晶胞高度的聚并台阶形貌形成,而对于偏向■方向的邻晶面,出现了半个晶胞高度的聚并台阶形貌,该模拟结果与实验中观察到的结果相符合.最后,利用Burton-Cabera-Frank理论对聚并台阶形貌演化机理进行了讨论.