Structure and formation energy of steps on the GaAs(001)-2 × 4 surface

The energies of various steps on the As-terminated GaAs(001)-2 × 4 surface are evaluated using a novel, approximate method of “linear combination of structural motifs”. It is based on the observation that previous total energy minimizations of semiconductor surfaces produced invariably equilibrium structures made of the same recurring local structural motifs, e.g. tetrahedral fourfold Ga, pyramidal threefold As, etc. Furthermore, such surface structures were found to obey consistently the octet rules as applied to the local motifs. We thus express the total energy of a given semiconductor surface as a sum of (i) the energies _M of the local structural motifs appearing in the surface under consideration and (ii) an electrostatic term representing the Madelung energy of point charges resulting from application of the octet rule. The motif energies are derived from a set of pseudopotential total energy calculations for flat GaAs(001) surfaces and for point defects in bulk GaAs. This set of parameters suffices to reproduce the energies of other (001) surfaces, calculated using the same pseudopotential total energy approach. Application to GaAs(001)-2 × 4 surfaces with steps reveals the following. (i) “Primitive steps”, defined solely according to their geometries (i.e. step heights, widths and orientations) are often unstable. (ii) Additional, non-geometric factors beyond step geometries such as addition of surface adatoms, creation of vacancies and atomic rebonding at step edges are important to lower step energies. So is step-step interaction. (iii) The formation of steps is generally endothermic. (iv) The formation of steps with edges parallel to the direction of surface As dimers (A steps) is energetically favored over the formation of steps whose edges are perpendicular to the As dimers (B steps).     

Structure and thermodynamic stability of GaAs(001) surfaces

The surface energies for a set of structural models for the reconstructions occuring on GaAs(001) were calculated with the first principles pseudopotential method and the local density approximation. On the basis of these calculations we are able to rule out the single-dimer-vacancy model for the 2 × 4 surface as a possible equilibrium structure. In the As-rich limit we find the c(4 × 4) As addimer model to be energetically favorable. As the Ga chemical potential increases the surface is predicted to transform into the β2(2 × 4) structure having two As dimers in the top layer and a third As dimer in the third layer. The (2 × 4) structure, with two As dimers above a complete layer of Ga is found to be stable in a very narrow range. The β(4 × 2) structure and the model recently proposed by Skala et al. for the (4 × 2) reconstruction were determined to be energetically unfavorable. In the Ga-rich limit the lowest energy structure we have obtained is the β2(4 × 2) model.     

Kinetic roughness in epitaxy (experimental)

Different regimes of growth morphology are observed for InP films prepared by metal-organic molecular beam epitaxy. Below a well-defined minimum growth temperature T_g^min kinetic roughening is observed. From the temperature dependence of roughening near T_g^min for substrates with different misorientations we estimate a value of 0.4-0.5 eV for the Schwoebel-Erlich step crossing barrier. At growth temperatures higher than T_g^min we observe the formation of localized surface defects associated with vacancies. The density of defects is strongly dependent on the thermodynamic and kinetic growth parameters.     

Two-dimensional vacancy islands induced by the growth of Cr on Cu(111)

Surface structures induced by the growth of Cr on Cu(111) at room temperature are studied with scanning tunneling microscopy. At sub-monolayer Cr coverage, islands and vacancy islands with lateral sizes of about 10 nm in length are observed. The islands show one- or two-monolayer heights with irregular shapes, while vacancy islands have one-monolayer depth and hexagonal shapes with openings. Atomic structures inside and near the vacancy islands are the same as those of bare Cu(111), implying that Cu atoms detach from the vacancy islands and attach to other step edges and islands. Possible origins and atomic processes for the observed structures are discussed.     

Electron propagation along Cu nanowires supported on a Cu(111) surface

We present a joint experimental-theoretical study of the one-dimensional band of excited electronic states with sp character localized on Cu nanowires supported on a Cu(111) surface. Energy dispersion and lifetime of these states have been obtained, allowing the determination of the mean distance traveled by an excited electron along the nanowire before it escapes into the substrate. We show that a Cu nanowire supported on a Cu(111) surface can guide a one-dimensional electron flux over a short distance and thus can be considered as a possible component for nanoelectronics devices.     

The investigation of internal friction and elastic modulus in surface nanostructured materials

In this paper, 304 stainless steel and pure Fe specimens, which were processed by high-energy shot peening (HESP) and ultrasonic shot peening (USP) respectively, were studied by the internal friction method. Measurements were carried out on a vibrating reed apparatus. The change of internal friction and elastic modulus shows that the treatment duration of specimen is not accompanied by the corresponding persistent increase of internal friction and elastic modulus. There is a transition layer from the top surface to the inside of the materials. Young’s modulus of surface shows obviously a fluctuation along the depth profile. The phenomena have never been shown by other measurement methods. The microstructure change should be related to some basic mechanism of surface layer formation. It may also explain why the improvement of mechanical properties in surface nanocrystallized materials does not simply correspond to the duration time of severe deformation.     

Properties of Co on Cu(111) revealed by AES and DEPES

Auger electron (AES) and directional elastic peak electron (DEPES) spectroscopies were used to investigate the Co/Cu(111) interface. The change in the Auger Cu (M_2,3VV transition at 66 eV) peak intensity (h_Cu) recorded at room temperature shows that the Co growth mechanism is not a layer by layer type. This proves that Co does not wet the Cu substrate. The recorded DEPES profiles reveal the coexistence of fcc and hcp Co structures already at an early stage of growth (0.8 ML). The Co coverage increase leads to the reduction of intensities associated with the fcc structure and significant increase of the signal from the hcp structure. The comparison between experimental and theoretical data at large coverages (43 ML) shows a major contribution of the hcp structure within the Co layers in the recorded DEPES profiles.     

Determination of surface heat-transfer coefficients of steel cylinder with phase transformation during gas quenching with high pressures

In numerical simulation of quenching process, the boundary conditions of temperature field and stress field are very important, in which the boundary conditions of temperature field are very complicated. In order to simulate the thermal strains, thermal stresses, residual stresses and microstructure of the steel during gas quenching by means of the numerical method, it is necessary to obtain an accurate boundary condition of temperature field. The surface heat-transfer coefficient is a key parameter. The explicit finite difference method, non-linear estimate method and the experimental relation between temperature and time during quenching have been used to solve the inverse problem of heat conduction. The relationships between surface temperature and surface heat-transfer coefficient of cylinder have been given. The non-linear surface heat-transfer coefficients include the coupled effects between phase transformation and temperature. In calculation, physical properties were treated as the function of temperature and volume fraction of constituent. The results obtained have been shown that this technique can determine effectual the surface heat-transfer coefficients during gas quenching.     

Identification of near surface events using athermal phonon signals in low temperature Ge bolometers for the EDELWEISS experiment

We present a study of a 100 g low temperature Ge detector, allowing identification of surface events down to the energy threshold. The bolometer is fitted with segmented electrodes and two NbSi Anderson insulator thermometric layers. Analysis of the athermal signals amplitudes allows us to identify and reject all events occurring in the first millimeter under the electrodes.     

Influence of substrate doping on the surface chemistry and morphology of Copper Phthalocyanine ultra thin films on Si (111) substrates

16 nm thick Copper Phthalocyanine (CuPc) films were deposited at room temperature in Ultra High Vacuum onto “n” and “p” type doped Si(111) substrates covered with a native SiO₂ overlayer. Atomic Force Microscopy indicates that the two substrates are both atomically flat (0.15 nm root mean square roughness). Angle dependent X-ray photoemission spectroscopy shows that the thickness of the native SiO₂ over-layer is 0.8 nm (both for the “n” and “p” type Si substrate). Despite the identity of the substrate roughness, of the SiO₂ thickness, and of the CuPc film growth conditions, the organic films (made out of crystallites in the α-phase, as checked with X-ray Diffraction) grown on the “p” and “n” type substrate show clearly different morphological features (determined with Atomic Force Microscopy and Scanning Electron Microscopy measurements). While the CuPc film on “p” Si(111) shows a compact network of densely packed crystallites with sizes (along the substrate plane) ranging from 50 to 100 nm, the CuPc film on “n” Si(111) shows a slightly more open network of larger crystallites (with 75-150 nm size range). Accordingly, the CuPc film roughness is 0.67 nm and 1.15 nm for the “p” and “n” type substrate respectively. Due to the increased surface to volume effects (lower crystallite size) affecting the CuPc film on “p” Si(111), this film exhibits stronger interaction with oxygen and water vapor of the ambient air, as determined by photoemission spectroscopy experiments performed on samples as grown “in situ” and after prolonged (1 year) exposure to air.     

Atomic force microscopy and scanning tunneling microscopy studies of large-scale unstable growth formed during GaAs(001) homoepitaxy

Atomic force and scanning tunneling microscopy studies have been performed on GaAs(001) films grown by molecular beam epitaxy. Multilayered mounds are seen to evolve when the growth conditions favor island nucleation. As the epilayer thickness is increased, these features grow in all dimensions but the angle of inclination remains approximately constant at 1°. The mounding does not occur on surfaces grown in step flow. We propose that the multilayered features are due to an unstable growth mode which relies on island nucleation and the presence of a step edge barrier.     

A molecular dynamics simulation on surface tension of liquid Ni and Cu

Molecular dynamics simulations of liquid transition metals Ni and Cu have been performed with the tight-binding potential model. The surface tensions of the liquid metals at different temperatures are evaluated using both methods of calculating the work of cohesion and of using the mechanical expression for the surface stress. The calculated surface tension data are compared with available experimental values. The simulated results for Ni are in good agreement with experiment, but those for Cu show about 10–20% underestimation. Comparing with the mechanical method, the data of surface tension calculated using the method of cohesive work show remarkable dependence on temperature, and the estimated temperature coefficients of liquid Ni and Cu are consistent with the experimental data.     

Investigations of surface structure for thermally evaporated silicon on a Cu(111) surface

The surface structure and composition of semiconductor/Cu(111) films prepared by thermal evaporation in an ultrahigh vacuum condition have been investigated. As Si atoms were deposited on a Cu(111) surface, diffused spots were observed up to 2 monolayers while 1 × 1 spots become dimmer as revealed using low-energy electron diffraction technique. Because of a larger electron affinity of Si than that of Cu, the Cu L₃M₄₅M₄₅ Auger line shifts to a lower kinetic energy. Annealing treatments at 425 K causes a splitting of the Cu L₃M₄₅M₄₅ line. This shows the interdiffusion at the Si/Cu interface and the formation of a Cu-rich surface layer. After annealing treatments, the domains grow and aggregate to form larger domains as revealed by the decreasing full-width at half maximum of diffraction spots. Ge/Cu(111) shows 1 × 1 structure as annealing up to 500 K. Lack of a dominant structure and a large valence diameter of Ge result in different structures as compared to Si/Cu(111).     

Effect of surface laser treatment on the microstructure and wear behaviour of grey iron

The effect of the laser surface treatment on the microstructure and wear behaviour of grey iron was studied. Experiments were performed using a continuous CO₂ laser with a square 10 × 10 mm beam and uniform power density for 2.5 and 5 kW power output and different scan rates. The achieved microstructure and hardness of the different zones of the treated material and its wear behaviour were analyzed. By choosing the adequate working conditions, a wide range of microstructures can be obtained on the material surface layer. The wear test results showed that surface laser hardening treatment causes an improvement of the material wear behaviour.     

Elastic tensor of the forsterite (Mg2SiO4) under pressure

A complete elastic tensor of the low-pressure structure of the magnesium orthosilicate (Mg₂SiO₄, forsterite) is determined by an ab initio technique for the pressure range P=0–240 kB. The geologically important quantities: density, sound velocity, Young's modulus, Poisson's ratio, crystal anisotropy, are derived from the calculated data. A systematic increase of crystal's anisotropy with pressure has been noticed. The results agree well with the available experimental data.     

Fabrication and application of relaxed buffer layers

Principles involved in the fabrication of compositionally graded, relaxed buffer layers with low threading dislocation densities are discussed. It is recognized that two key elements are important in controlling the kinetics of lattice relaxation. A bulk strain dependent surface roughness study is described as an application using the relaxed buffers, where an asymmetric behavior of the surface roughness with respect to the sign of strain is observed and explained as a result of strain induced changes in surface step energies.     

Formation of Extended Covalently Bonded Ni Porphyrin Networks on the Au（lll） Surface

The growth and ordering of {5,10,15,20-tetrakis(4-bromophenyl)porphyrinato}nickel(II) (NiTBrPP) molecules on the Au(111) surface have been investigated using scanning tunnelling microscopy, X-ray absorption, core-level photoemission, and microbeam low-energy electron diffraction. When deposited onto the substrate at room temperature, the NiTBrPP forms a well-ordered close-packed molecular layer in which the molecules have a flat orientation with the porphyrin macrocycle plane lying parallel to the substrate. Annealing of the NiTBrPP layer on the Au(111) surface at 525 K leads to dissociation of bromine from the porphyrin followed by the formation of covalent bonds between the phenyl substituents of the porphyrin. This results in the formation of continuous covalently bonded porphyrin networks, which are stable up to 800 K and can be recovered after exposure to ambient conditions. By controlling the experimental conditions, a robust, extended porphyrin network can be prepared on the Au(111) surface that has many potential applications such as protective coatings, in sensing or as a host structure for molecules and clusters.     

Kinetics of epitaxial growth and roughening

We review some recent results on epitaxial growth and surface roughening. Particular emphasis is placed on the concept of the critical island size in submonolayer growth and on the existence of scaling in both the submonolayer and multilayer growth regimes. The use of scaling ideas as well as Monte Carlo simulations and continuum equations is shown to be effective in understanding experimental results for submonolayer growth and surface roughening.     

Cerium oxide layers on Pt(111): a scanning tunneling microscopy study

Ultrathin epitaxial layers of cerium oxide were prepared by oxidation of layers of an ordered Pt–Ce surface alloy on top of a Pt(111) single crystal. They consist of low-dimensional CeO₂ islands. Atomically resolved scanning tunnel microscopy (STM) images indicate a surface structure of the fluorite-type CeO₂(111) 1×1 phase and the presence of surface defects.     

Self-assembly of rubrene on Cu(111)

We performed an ultra-high vacuum scanning tunneling microscopy (STM) investigation of the self-assembly of rubrene at room temperature on Cu(111), a metal surface with threefold symmetry. Rubrene self-assembles into two different structures called row and trimer. Both are different than the structures already observed on Cu(110) and Cu(100). Row and trimer structures have comparable molecular packing densities and are equally distributed across the surface. In the row structure the molecules are oriented with their backbone along the same high symmetry directions of the surface: [[Formula: see text]], [[Formula: see text]] or [[Formula: see text]]. The trimer structure is composed of units of three rubrene molecules, oriented along the high symmetry surface directions. These units are chiral, as revealed by height profile measurements by STM, and self-assemble in domains containing only one type of enantiomer.