Pb液滴在Ni基底润湿铺展行为的分子动力学模拟

采用分子动力学方法研究了Pb液滴在Ni(100)晶面、(110)晶面和(111)晶面的铺展润湿行为. 结果表明: Pb液滴在Ni(100)及(111)基底上的润湿铺展现象呈各向同性, 而在Ni(110)基底上的润湿铺展现象呈明显的各向异性, 且这种各向异性源于Ni(110)晶面点阵结构上Pb原子沿不同晶向的扩散机制及速度的明显差异; Pb液滴在Ni(111)晶面上铺展时, 未发生表面合金化, 液滴铺展动力学描述近似满足 R² ∝ t, 而液滴在(100)晶面和(110)晶面上铺展时表面产生合金化现象, 铺展动力学关系近似满足 R⁴ ∝ t, 且液滴在(100)晶面上的铺展速度高于(110)晶面上的铺展速度. 关键词： 分子动力学 润湿各向异性 铺展膜 扩散机制     

Vibrational EELS studies of CO chemisorption on clean and carbided (111), (100) and (110) nickel surfaces

Room temperature adsorption of CO on bare and carbided (111), (100) and (110) nickel surfaces has been studied by vibrational electron energy loss spectroscopy (EELS) and thermal desorption. On the clean (100) and (110) surfaces two configurations of CO adsorbed species, namely “terminal” and bridge bonded CO, are observed simultaneously. On Ni(111), only two-fold sites are involved. The presence of superficial carbon lowers markedly the bond strength of CO on Ni(111)C and Ni(110)C surfaces, while no adsorption has been detected on the Ni(100)C surface. Moreover, on the carbided Ni(110)C surface, the adsorption mode for adsorbed CO is changed with respect to the clean surface; only “terminal” CO is then observed.     

The rate of formation of nickel carbonyl from carbon monoxide and nickel single crystals

We have measured the rate of Ni(CO)_i formation at a total pressure of 1 atm on Ni(100), (110) and (111) single crystals cleaned by argon ion bombardment and UHV annealing. The (111) surface reacts significantly faster than the other two surfaces. The partial pressure dependence of the reaction and the effect of impurities are also discussed.     

The dynamical behavior of periodic surface profiles on metals under the influence of anisotropic surface energy

The kinetics of shaping of periodic surface profiles under the action of surface selfdiffusion were calculated for the special case of anisotropic surface energy. The orientation-dependent surface energy was allowed to contain a local minimum of very high curvature (cusp). The orientation of this cusp was equal to the macroscopic orientation of the crystal surface. The periodic surface profiles exhibited in all cases extended, nearly flat regions centered at the cusp orientation. This type of faceting which causes the profile to be trapezoidal in shape agrees well with experimentally observed profiles on (111) and (100) Ni single crystal surfaces. A procedure is outlined by which the orientation-dependent surface energy along a certain azimuth and the surface self-diffusion coefficient can be extracted from the decay kinetics of faceted periodic surface profiles. This procedure demands the accurate experimental assessment of profile shapes and amplitudes.     

A device for measuring contact potential differences with high spatial resolution

A method is described for measuring local variations of the surface potential in one dimension on solid surfaces. The variations are determined by a contact potential difference (CPD) method utilizing a 6 μm thick wire as the vibrating reference electrode. The vibrating wire being placed at a distance of 15 μm above the surface can be moved under UHV conditions across the surface and the CPD variation is directly plotted on and XY-recorder. The spatial resolution amounts to about 50μm and the sensitivity for CPD changes is less than 20 mV. The method has been applied to studies of the surface diffusion of oxygen on a (110) tungsten single crystal plane.     

A vibrational study of ammonia chemisorbed on Ni(110) and Ni(111): whither goest the metal-nitrogen stretching mode on FCC (111) surfaces?

The adsorption of ammonia on the Ni(110) and Ni(111) surfaces has been studied with high resolution (≤ 65 cm_?1) electron energy loss spectroscopy (EELS) combined with thermal desorption spectroscopy. The EELS spectra of the initial chemisorbed layer or α state on each surface are very different. Ammonia chemisorbed on the Ni(110) surface exhibits a strong Ni-N stretching mode at 570 cm^?1 which is absent on the Ni(111) surface. The Ammonia adsorption site appears to be different on the Ni(110) and Ni(111) surfaces. We suggest that the absence of the M-N stretching mode on the Ni(111) surface is a general characteristic of the ammonia adsorption site on the (111) surfaces of fcc Group VIII metals.     

Self-organized structuring of W/C multilayers on Si substrate

After aging at room temperature for several months W/C multilayers (20 periods, single layer thicknesses in the nanometer range) grown on Si-(111) substrates by pulsed laser deposition (PLD) developed homogeneously wrinkled surfaces. Their structures were studied by optical microscopy, atomic force microscopy and X-ray diffractometry. Typical dimensions of debonded areas are some 100 μm in length, about 40 μm in width and 2–3 μm in height. The formation of wrinkles is accompanied by an increase in the free surface by 1–2%. Stress relaxation is considered the driving force of this phenomenon. Received: 26 July 1999 / Accepted: 29 July 1999 / Published online: 16 September 1999     

NH_x(x=1～3)在金属Ir表面吸附与解离的第一性原理研究

采用密度泛函理论,在slab模型下,研究了NH_x(x=1~3)在Ir(100)、Ir(111)和Ir(110)表面上的最稳定吸附位置、几何构型以及逐步脱氢分解过程,计算了相应的吸附能和活化能.计算结果表明,在Ir(100)、Ir(111)面上,NH_3是以C_3轴垂直吸附在顶位,在Ir(110)上,NH_3是以N-Ir键与表面成68.6°吸附在顶位,且吸附能依赖于表面的结构而不同,相比而言,NH_3更容易吸附在开放表面Ir(100)、Ir(110)面上,说明NH_3在这些表面的吸附具有结构敏感性.NH_(x(x=1~3))的分解,在Ir(100),NH_3的吸附与分解存在竞争,在Ir(110)面NH_3最容易分解,在Ir(111)面NH_3是分子性吸附,不能分解.NH_2、NH在三个表面均能够分解,在Ir(110)面活化能均较高.     

Change in the nature of the Ni diffusion mechanism on the Si(111) surface with adsorption of Co atoms

The diffusion of Ni on a Si (111) surface is investigated by LEED and Auger electron spectroscopy. It is found that, in contrast to the process on the initially clean Si (111)−7×7 surface, on Si (111) surfaces with submonolayer Co coverages the nature of the Ni transport mechanism changes at a temperature of about 750 °C, and the Ni surface diffusion coefficients increase sharply below this temperature. Pis’ma Zh. éksp. Teor. Fiz. 66, No. 9, 611–614 (10 November 1997)     

HREELS study of formic acid adsorption on gold (110) and (111) surfaces.

The adsorption at 100 K and the temperature decomposition of formic acid were investigated on (110) and (111) gold single crystal surfaces by high resolution electron energy loss spectroscopy. A multilayer build-up of physisorbed HCOOH with intense hydrogen bondings was observed at increasing coverages for the two gold surface orientations. Above room temperature, formic acid decomposed and desorbed from the (110) crystal, whereas it evolved into an intermediate formic anhydride on the (111) face. Further heating produced on the surfaces species similar to those observed on oxygen treated metals.     

Effect of oxygen gas pressure on orientations of Cu2O nuclei during the initial oxidation of Cu(100), (110) and (111)

The orientations of oxide nuclei during the oxidation of Cu(100), (110) and (111) surfaces have been examined by in situ transmission electron microscopy. Our results indicate that the epitaxial nucleation of oxide islands on these surfaces cannot be maintained for a whole range of oxygen gas pressure varying from 10^? 5 Torr to 750 Torr. The critical oxygen gas pressure, pO₂, leading to the transition from nucleating epitaxial to non-epitaxial oxide nuclei shows a dependence on the crystallographic orientations of the Cu substrates with pO₂⁽¹⁰⁰⁾ > pO₂⁽¹¹¹⁾ > pO₂⁽¹¹⁰⁾. By fitting the experimentally determined critical oxygen pressures to a kinetic model, we find that such dependence can be attributed to the effect of surface orientations of the Cu substrates on the oxygen surface adsorption and diffusion, which dominate the kinetic processes of oxide nucleation.     

Relaxation and electronic states of Au(100), (110) and (111) surfaces

Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z-axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.     

The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment

The three-dimensional equilibrium crystal shape (ECS) is constructed from a set of 35 orientation-dependent surface energies of fcc Pb which are calculated by density functional theory in the local-density approximation and distributed over the [110] and [001] zones of the stereographic triangle. Surface relaxation has a pronounced influence on the equilibrium shape. The (111), (100), (110), (211), (221), (411), (665), (15,1,1), (410) and (320) facets are present after relaxation of all considered surfaces, while only the low-index facets (111), (100) and (110) exist for the unrelaxed ECS. The result for the relaxed Pb crystal state is in support of the experimental ECS of Pb at 320–350 K. On the other hand, approximating the surface energies of vicinal surfaces by assuming a linear relationship between the Pb(111) first-principles surface energy and the number of broken bonds of surface atoms leads to a trivial ECS that shows only (111) and (100) facets, with a sixfold symmetric (111) facet instead of the correct threefold symmetry. It is concluded that the broken bond rule in this simple linear form is not a suitable approximation for obtaining the proper three-dimensional ECS and correct step formation energies. PACS 05.70.Np; 61.50.Jr; 68.35.Md; 71.15.Mb     

Properties and structure of GaAs films grown by molecular beam epitaxy on GaAs substrates with the (100), (111)A, and (111)B orientations

The structural perfection of GaAs epitaxial films grown by molecular beam epitaxy on substrates with the (100), (111)A, and (111)B orientations is investigated by double-crystal and triple-crystal x-ray diffractometry. It is found that the ratio γ of the molecular fluxes of arsenic and gallium has a strong influence on the structural quality of the epitaxial films. The optimum values of the parameter γ are found for each of the substrate orientations (100), (111)A, and (111)B. Zh. Tekh. Fiz. 69, 68–72 (July 1999)     

Dependence of the frequencies of magnetostatic waves on the magnetizing field in ferrite films

Analytical expressions are derived for the derivatives of the frequencies of magnetostatic waves with respect to the external magnetic field in anisotropic ferromagnetic films. Films having cubic anisotropy and 〈100〉, 〈110〉, and 〈111〉 surfaces are analyzed in detail. The frequency-field relations are used in an experimental determination of the temperature coefficients of the cubic anisotropy field and the saturation magnetization in an yttrium iron garnet film. Fiz. Tverd. Tela (St. Petersburg) 40, 2089–2092 (November 1998)     

Low temperature electron energy loss spectra of acetylene chemisorbed on metal single-crystal surfaces; Cu(111), Ni(110) and Pd(110)

Vibrational spectra of acetylene chemisorbed on Cu(111), Ni(110) and Pd(110) at 110–120 K were measured using electron energy loss spectroscopy. Loss peaks were assigned to vibrational modes of the non-dissociatively adsorbed molecules with the aid of the corresponding C₂D₂ spectra. The spectra show that the molecules undergo significant rehybridisation on adsorption. Comparisons are made with the spectra of acetylene adsorbed on a range of other transition metal surfaces at low temperature. Taking into account these and earlier literature results, two distinct patterns of spectra are observed (Type A and Type B) for specular spectra. The Cu(111) spectrum is classified as Type A while the Ni(110) and Pd(110) spectra are classified as Type B. Suggestions are made for the structures of the surface species corresponding to the two spectral types.     

Indentation response of single-crystal copper using rate-independent crystal plasticity

We studied single-crystal copper of three different crystallographic orientations [(100), (011) and (111)] for nanoindentation response via a numerical simulation model using spherical indenters of radius (R) 3.4 μm and 10 μm. The model uses rate-independent crystal plasticity with a finite strain implemented as a user routine in the commercial finite element software ABAQUS. The model takes into account active crystallographic slip, orientation effects during nanoindentation computation, and the effect of friction between the indenter and copper substrate. We compared the load–displacement curve and indentation pile-up patterns obtained from the simulations with experimental measurements available in the literature. The indentation load and mean effective pressure beneath the indenter p _m were found to be highest for (111) orientation and lowest for (100). The simulation and experimental data agree well.     

Oxygen adsorption on the LaB6(100), (110) and (111) surfaces

Oxygen adsorption on the LaB₆(100), (110) and (111) clean surfaces has been studied by means of UPS, XPS and LEED. The results on oxygen adsorption will be discussed on the basis of the structurs and the electronic states on the LaB₆(100), (110) and (111) clean surfaces. The surface states on LaB₆(110) disappear at the oxygen exposure of 0.4 L where a c(2 × 2) LEED pattern disappears and a (1 × 1) LEED pattern appears. The work function on LaB₆(110) is increased to ～3.8 eV by an oxygen exposure of ～2 L. The surface states on LaB₆(111) disappear at an oxygen exposure of ～2 L where the work function has a maximum value of ～4.4 eV. Oxygen is adsorbed on the surface boron atoms of LaB₆(111) until an exposure of ～2 L. Above this exposure, oxygen is adsorbed on another site to lower the work function from ～4.4 to ～3.8 eV until an oxygen exposure of ～100L. The initial sticking coefficient on LaB₆(110) has the highest value of ～1 among the (100), (110) and (111) surfaces. The (100) surface is most stable to oxygen among these surfaces. It is suggested that the dangling bonds of boron atoms play an important role in oxygen adsorption on the LaB₆ surfaces.     

Chlorine/silicon surface reactions under heating

Reactions on Cl-adsorbed Si(111) and Si(100) surfaces—(Cl/Si(111) and Cl/Si(100))—under heating in ultrahigh vacuum (UHV) and in a Cl₂ atmosphere were studied. Auger electron spectroscopy (AES) and low-energy electron energy loss spectroscopy (LEELS) were used for examination of surface changes. Heating in UHV at 820°C for 30 s successfully removed almost all Cl atoms, both on Cl/Si(111) and Cl/Si(100). Variance in LEELS spectra shows that decomposition of SiCl_x (x > 1), a small amount of which was present on Cl/Si(111), occurs under heating on Si(111) both in UHV and in Cl₂ and desorbs reaction products, leaving the Si---Cl bonds on the surfaces. Such Si---Cl bonds specific to those on Cl/Si(111) are formed also on Cl/Si(100) heated in C1₂ at 820°C. On Cl/Si(100) heated in C1₂, there are various surface changes: relaxation of the 2 × 1 structure remaining on the Cl/Si(100), desorption of reaction products, and formation of Si---Cl bonds specific to those on Cl/Si(111). The Si---Cl bonds, both on Cl/Si(111) and Cl/Si(100), decomposed under longer heating and under heating at higher temperatures in UHV.     

Angular distributions of H2 desorbed from the (100), (110), and (111) faces of copper crystals

The angular distributions of hydrogen molecules desorbed from copper have been measured for single-crystal surfaces of three different orientations: (100), (110), and (111). The surfaces were cleaned to the degree that the impurities were below the level of detection by Auger electron spectroscopy. The angular distributions were all significantly more peaked at the surface normal than the distribution corresponding to diffuse emission, i.e., where the molecular flux is proportional to cos θ, where θ is the angle measured from the surface normal. We have characterized the observed angular distributions by fitting the emperical expression cos^dθ to the data, where d is an adjustable parameter. The results are: d ≈ 5 for (100); d ≈ 2.5 for (110); d ≈ 6 for (111). The distributions are nearly symmetric about the azimuthal angle between the plane of detection and the principal axes of the surface lattice. Possible models are considered.