Adsorption parameters of Cu and Ni on the {110} plane of W and Mo

This paper reports on the embedded-atom method (EAM, developed by Johnson) calculations of adsorption parameters for Cu and Ni on {110} unrelaxed substrates of Mo and W. The following are calculated: (i) the equilibrium height h _c of an adatom; (ii) the optimum coefficients W ₀ A _hk of a truncated Fourier representation of the adatom-substrate interaction potential; (iii) the desorption energies E _des ; and (iv) the activation energies Q of surface migration. It is shown that (a) the calculated values of E _des agree satisfactorily with available empirical data; (b) the scale factor W ₀ is approximately proportional to the bonding as measured by E _des , whereas the normalized coefficients A _hk are determined by the {110} substrate symmetry; (c) E _des and Q are respectively dominated by the embedding energy and pair potential of the EAM; and (d) W ₀ and E _des for an atom in a monolayer are only about half as much as the corresponding quantities for an isolated atom.     

Structural models of the reconstructed W{001} surface

A LEED intensity analysis of 5 beams from the low-temperature W{001}c(2×2) structure indicates that the surface reconstruction involves shifts of the surface atoms along 〈110〉 directions within the plane of the surface, as suggested by Debe and King. At temperatures 100–140K the shifts are in the range 0.15–0.3 Å, with the first interlayer spacing 1.48–1.58 Å (bulk value 1.58 Å). Similar analysis of the room-temperature W{001}c(2×2)-H phase indicates: (i) none of the models proposed, which ascribe the c(2×2) structure directly to ordered hydrogen adsorption, can explain the experimental data; (ii) the W{001}c(2×2)-H structure is probably impurity stabilized by H at room temperature in the same W lattice as the low-temperature reconstructed phase.     

Electron states and atomic positions at the {001}, {110} and {111} faces of W and Mo

The results of ab initio calculations on the {001}, {110} and {111} surfaces of W and Mo and on the (√2 × √2)R45° reconstructed W {001} surface are presented. A distribution of surface states in reasonable agreement with experiment is found. A simple parametrisation of the short range repulsive force between transition metal atoms is used to predict, for all these surfaces, relaxations which are comparable with those observed. This same parametrisation indicates that the W and Mo {001} surfaces are stable to proposed reconstructive displacements.     

Long jump rates in surface diffusion: W on W(110)

We have reexamined the diffusion of W adatoms on W(110) using the field ion microscope. The diffusivity is in good agreement with previous results and reveals no unusual features, but from observations of the distribution of displacements, corrected for diffusion during temperature transients, we have for the first time been able to measure the temperature dependence of rates for nearest-neighbor and double jumps, as well as for vertical and horizontal transitions. Activation energies and frequency factors for all the long jumps are significantly larger than for single jumps, and a simple model is proposed to account for our observations.     

The adsorption site of the surface formate species chemisorbed on Ni{110}

The selection rules pertinent to the dipole scattering of electrons involved in the vibrational excitation of surfaces are exploited to provide information on the nature of the adsorption site occupied by the surface formate species chemisorbed on a Ni{110} single crystal surface. In particular, attention is concentrated on the observation, in specular scattering geometry, of a surface phonon mode which has its origin at the S̄ point of the clean surface Brillouin zone, and clearly indicates that short bridge sites are occupied.     

Properties of ultrathin layers of palladium on a tungsten {110} surface

The growth mode, structure, thermal stability and work function of Pd films up to several monolayers in thickness on a W{110} surface are studied. At room temperature, layer-by-layer growth occurs, at least up to 4 layers. Layers in excess of the first monolayer are metastable and agglomerate at substrate temperatures above 700 K. Pd-W and Pd-Pd interactions within the first layer are investigated with thermal desorption techniques. The binding energy for single Pd atoms to the substrate is 3.6 eV/atom, the energy per lateral bond between nearest Pd atoms is about 0.05–0.12 eV/bond dependent upon range of interaction. These data are based on a phase transition occurring during the desorption of the first layer. The desorption of Pd in excess of the first monolayer is similar to the sublimation of bulk Pd.     

On the adsorption of oxygen on the Mo{110} surface and its vicinals

The adsorption of oxygen on a Mo{110} surface and four vicinal planes with steps parallel to 〈100〉, 〈110〉 and 〈111〉 directions, is studied by Auger electron spectroscopy (AES) and low energy electron diffraction (LEED). The work has the goal to elucidate whether O adsorption on Mo{110} is really as different from O adsorption on W{110} as reported, and what is the cause of the apparent discrepancies between the various reported sticking coefficients on stepped surfaces.     

Adsorption of silicon atoms on the surface of the Au/W(110)

The possibility of formation of an ordered silicene-like structure on Au/W(110) surface has been considered using angle-resolved photoelectron spectroscopy and X-ray photoelectron spectroscopy. It is shown that the addition of silicon atoms results in a considerable distortion of the electron structure of the initial substrate, and the resulting electron structure cannot be attributed to silicene. The configuration of reflections in the low energy electron diffraction pattern indicates the formation of two-dimensional ordered silicon structures with a large number of multidirectional domains.

     

On the atomic structure of {001}W

Results of a field ion microscope study of the clean surface structure of the {001} surface plane of tungsten are presented. The major conclusions are that {001}W is reconstructed over the temperature range 15–580 K, and that the reconstructed surface contains an alternating vertical component to the displacements of the W surface atoms. There are two magnitudes of verticaldisplacement, each arrayed with p(2 × 2) symmetry, and if the differences in the magnitude are neglected, the vertical displacements are arrayed in the well known (√2 × √2)R45° configuration. Details of this newly developed experimental approach for the study of surface reconstruction are reported, along with a number of control experiments which exclude the possibility that these results are artifacts due to the experimental technique. The discussion includes a comparison of the present results with those drawn from other experimental techniques, primarily low energy electron diffraction.     

A surface core level shift study of the nitrogen-induced reconstruction on W{100}

Evidence for the occurrence of a nitrogen-induced reconstruction of W{100} is presented from a surface core level shift (SCLS) study of the W 4f $\text{7}\text{2}$ level using a new method of analysing core shift data, which relates the centre of gravity of the spectrum to the coverage.We infer that at low coverages N adatoms cause a local displacement of surface W atoms, forming small contracted islands. At θ ⩾ 0.3 monolayers all surface W atoms are found to be bonded to at least one N adatom, and the appearance of large contracted domains deduced from LEED patterns in the range 0.3⩽θ ⩽0.4 is consistent with the present data. Removal of surface reconstruction is observed between 0.4 and 0.5 monolayers. The SCLS induced in surface W atoms by bonding to one, two and three N adatoms are identified, and are consistent with charge transfer to the N.     

Theoretical studies of fast He atom scattering from a W{100} surface

Theoretical calculations of the scattering of fast neutral He atoms from W{100} are presented which are directly compared to the results from recent experiments of Nielsen and Delchar. The experiments which were performed for He atom energies between 150 and 1000 eV, and for incident polar angles between 0° and 65° as measured from the surface normal, displayed peaks in the polar angle distributions at 72°, 56° and ±10°. The results from classical dynamics calculations are employed here to explain the scattering phenomena that give rise to these peaks in the polar distributions. The calculations indicate that the peak at 72° is primarily due to scattering from the first layer W atoms. The peaks at ± 10° and 56° are unusual in that there are a multitude of different collision paths that result in the He atom being scattered into the same final angle. The peaks at ± 10° result from He atoms scattering mainly from the second, third and fourth layers of W atoms. The He atoms are focused on the outward path into the near normal direction by two first and two second layer W atoms. Subsurface scattering is also responsible for the peak at 56°. In this case the channel of first and second layer W atoms that focuses the outgoing He atoms is oriented at 54.7° with respect to the surface normal. It is proposed that slight variations of the experimental data from the calculated values are due to surface reconstruction of W{100} and that a more thorough analysis could reveal the microscopic nature of this structure.     

Atomic configurations of antiphase boundaries IN Lla superlattice alloys: APB of 1/2 <110> {110} type

An antiphase boundary of 1/2 <100> {110} type in equilibrium with atomic displacements is examined, such as occurs in an ordered alloy with Ll₂ superlattice. The effects from discrepancies in the atomic radii are evaluated along with those from differences in atomic interaction in a parallel simulation of the lattice states near planar defects in ordered Cu₃Au and Ni₃Fe. It is found that there are substantial differences in the local deformations at these boundaries by comparison with other types of planar defect: there are parallel planes involving compression and stretching together with oscillating atomic displacements perpendicular to the boundary, which die away at the eighth plane from the APB. It is found that the region of local deformation out to which the continuum theory of elasticity does not apply extends to ten planes of {110} type.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 49–52, July, 1987.     

A calculation of surface diffusion coefficients of adsorbates on the (110) plane of tungsten

An attempt to calculate the prefactors of the diffusion coefficients of tungsten, xenon and oxygen atoms on the W(110) plane in the zero-coverage limit was made, using a Fokker-Planck formalism. Pairwise substrate-substrate and adsorbate-substrate atom interactions were assumed and expressed by appropriate Morse potentials. The vibrations of the substrate were approximated by an Einstein model of independent oscillators. When Morse potentials were so adjusted as to give good agreement between experimental and calculated activation energies, a prefactor in excellent agreement with experiment was calculated for W/W(110). For Xe/W(110) and O/W(110) the calculated values were ～10^?4 cm²/s, i.e. essentially “normal”, while the experimental values are much lower. Possible reasons for the discrepancies are discussed.     

Adsorption of molecular nitrogen by the W(110) plane

Characteristics of the adsorption of nitrogen on the (110) plane of tungsten were determined by thermal desorption and work function measurements. The low temperature γ-N₂ state desorbs with first order kinetics and an activation energy of 6 kcal mole^?1. The absence of isotope mixing between ¹⁴N₂ and ¹⁵N₂ demonstrates γ-N₂ is adsorbed molecularly. Monolayer coverage shows a decrease of 0.19 eV in work function. A Topping model plot indicates the layer is immobile at 123 K.