A DFT study of H adsorption on Pt(111) and Pt-Ru(111) surfaces

In this work a comparative analysis between different Pt-Ru(111) surface models and pure Pt(111) surface is presented. Some aspects of the electronic structure of the surfaces and hydrogen adsorption are analysed based on density functional theory calculations. The hydrogen adsorption energy is significantly reduced when Ru is present on the surface. The substitution of Pt atoms by Ru atoms reinforce the Pt-H bond while the metal-metal bond is strongly modified, making the system less stable.     

A theoretical study of Fe adsorption along Bi-nanolines on the H/Si(0 0 1) surface

We have investigated the energetic stability and equilibrium geometry of the adsorption of transition metal Fe atoms near the self-organized Bi lines on hydrogen passivated Si(0 0 1) surface. Our total energy results show that there is an attractive interaction between Fe adatoms along the Bi-nanolines. For the energetically most stable configuration, the Fe adatoms are seven-fold coordinated, occupying the subsurface interstitial sites aside the Bi-nanolines. With increased coverage, Fe atoms are predicted to form two parallel lines, symmetrically on both sides of the Bi line. Within our local spin-density functional calculations, we find that for the most stable geometries the Fe adatoms exhibit an antiferromagnetic coupling.     

Laser-induced oxidation of the Si(111) surface

Pulsed laser induced oxidation of clean Si(111) surfaces has been studied by Auger electron spectroscopy and electron energy loss spectroscopy. The short duration time of the pulse has allowed a precise investigation of the first stages of the oxidation. About 1–2 oxide monolayers first grow in less than 10 s. Their stoichiometry evolves from SiO_x towards SiO₂ with increasing beam energy densities. Once this superficial layer has formed, no evolution is seen with further irradiation, suggesting that oxygen diffusion during the pulse duration cannot sustain the oxide growth.     

A scanning tunneling microscopy study of the adsorption of Xe on Pt(111) up to one monolayer

The adsorption of Xe on Pt(111) has been investigated from the arrival of the very first atoms up to completion of the monolayer using a variable-temperature Scanning Tunneling Microscope (STM). Surprisingly, in the initial stages of the adsorption Xe preferentially binds to a low coordination site, theupper edge of the platinum steps. The strong binding to these sites leads to a local repulsive interaction with further Xe atoms. Therefore, the Xe atoms located at the upper edge of the steps do not serve as nuclei for 2D Xe islands, which, instead, form on the terraces and at thelower edges of the platinum steps. Only during completion of the monolayer do these islands make contact with the atoms adsorbed at the beginning in the upper-edge positions. The full monolayer exhibits the Hexagonal Incommensurate Rotated (HIR) phase already known from earlier helium-diffraction experiments.     

Ferromagnetism in the thermodynamically stable monolayer Fe(110) on W(110), coated by Ag

Ferromagnetic order in the thermodynamically stable, pseudomorphic monolayer Fe(110) on W(110), coated by Ag, was studied in situ in UHV using Conversion Electron Mössbauer Spectroscopy (CEMS) and Torsion Oscillation Magnetometry (TOM). Films near the monolayer coverage, prepared at 475 K, consist of nearly independent monolayer and double-layer patches. The properties of monolayer patches are nearly independent of the mean film thickness resulting in excellent conditions to determine the true monolayer properties. The Curie temperature is reduced toT _{c, mono}= 282 K = 0.27 T_c,bulk, the ground state hyperfine field is reduced toB _hf(0)=11.9 T = 0.35B _hf,bulk(0) and the magnetic moment per atom is enhanced to(0) = 2.53 _B=1.14(0)_bulk. Remanent magnetization is detected forT 260 K=0.92T _{c, mono}, square loop magnetization forT 230 K=0.82T _{c, mono}. Unusual properties of the phase transition are detected by the combination of both experimental techniques.     

Aggregation of fractal and endritic Ag clusters on a Pt(111) surface

We have used variable-temperature scanning tunneling microscopy to study the aggregation of two-dimensional Ag clusters on Pt(111). A transition from randomly ramified to dendritic fractal growth is observed in the diffusion-limited regime. Atomic-scale observations have identified the anisotropy of edge diffusion as microscopic origin of this crossover. Dependent on the deposition flux, this anisotropy is either amplified to the macroscopic-cluster shape and trigonal dendrites result, or it is degenerated and randomly ramified fractals occur. Our study elucidates the close relation between fractal and dendritic pattern formation in diffusion-limited aggregation on a two-dimensional lattice.     

Structural manipulation of ultrathin organic films on metal surfaces: the case of decane thiol/Au(111)

3 (CH₂)₉]SH) have been adsorbed on Au(111) single crystals both via vacuum deposition and from an ethanolic solution. The epitaxial structure of the ultrathin organic films has been identified at room temperature via low-energy electron diffraction to be c(4×2)R30° for the solution grown film and rectangular c(23×) for the vacuum deposited film. These structures correspond to molecules adsorbed on the surface with their carbon chains flat on the surface (vacuum deposited) and nearly perpendicular (solution grown). It is demonstrated that this orientation can be changed reversibly in vacuum via either annealing the films or exposing them to additional gas. Received: 7 February 1997/Accepted: 27 May 1997     

The interplay between geometry,electronic structure,and reactivity of Cu-Ni bimetallic (111) surfaces

The mutual influence of surface geometry (e.g. lattice parameters, morphology) and electronic structure is discussed for Cu-Ni bimetallic (111) surfaces. It is found that on flat surfaces the electronic d-states of the adlayer experience very little influence from the substrate electronic structure which is due to their large separation in binding energies and the close match of Cu and Ni lattice constants. Using carbon monoxide and benzene as probe molecules, it is found that in most cases the reactivity of Cu or Ni adlayers is very similar to the corresponding (111) single crystal surfaces. Exceptions are the adsorption of CO on submonolayers of Cu on Ni(111) and the dissociation of benzene on Ni/Cu(111) which is very different from Ni(111). These differences are related to geometric factors influencing the adsorption on these surfaces. Received: 26 August 2002 / Accepted: 4 September 2002 / Published online: 5 February 2003 RID="*" ID="*"Corresponding author. Fax: +44-1223/76-2829, E-mail: gh10009@cam.ac.uk [+1pt] Present address: University of Cambridge, Lensfield Road, Department of Chemistry, Cambridge CB2 1EW, UK     

Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface

The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for the VN(111) monolayer have been calculated. It has been concluded based on the densities of states for the VN monolayer on the MgO surface that this structure exhibits properties of a diluted magnetic semiconductor.     

Photoemission study of the growth of the NdF3/Si(111) interface

Photoemission spectroscopy with synchrotron radiation was used to study the NdF₃/Si(111) interface as a function of annealing temperature for NdF₃ films. These films range in thickness from 1–20 monolayers and were deposited at room temperature. Without annealing, both F-Si and Nd-Si bonding is observed, indicating that the planar triangular NdF₃ molecules lie flat on the Si(111) substrate. At annealing temperatures between 400 and 500° C, the NdF₃/Si(111) interface is dominated by Nd-Si bonding as evidenced from a line-shape analysis of the Si 2 p and Nd 4 f core levels. By resonant excitation of the giant 4 d-4 f absorption resonance, the photoemission signal from the partially occupied 4 f orbitals is enhanced and can be distinguished from the photoemission signal of the overlapping F 2 p valence band. At higher temperatures F is completely lost due to the decomposition of NdF₃.     

Theoretical study of Ti and Fe surface alloys on Al(0 0 1) substrate

Accurate density-functional calculations are performed to investigate the formation of Ti and Fe ultrathin alloys on Al(0 0 1) surface. It is demonstrated that a deposition of Ti monolayer on Al(0 0 1) substrate leads to the formation of Al₃Ti surface alloy with Ti atoms arranged according to the L1₂ stacking, distinct from the D0₂₂ structure characteristic of a bulk Al₃Ti compound. A quest for the reason of this distinct atomic arrangement led us to the study of the surface structure of Al₃Ti(0 0 1) compound. It is concluded that even the Al₃Ti(0 0 1) surface is terminated with three layers assuming a L1₂ stacking and hence this stacking fault can be classified as a surface-induced stacking fault. Several possibilities of Fe atoms distributed in the surface region of Al(0 0 1) have been examined. The most stable configuration is the one with the compact Fe monolayer on Al(0 0 1) and covered by one Al monolayer. Lastly, our calculations show that there is no barrier for the penetration of Fe adatoms below the Al(0 0 1) surface; however, such a barrier is present for a Ti-alloyed Al(0 0 1) surface.     

Mechanism of associative oxygen desorption from Pt(111) surface

Mechanism of the associative desorption of oxygen from the Pt(111) surface has been studied on atomic level by means of DFT/GGA calculations and kinetic Monte Carlo simulations. It has been found that two oxygen adatoms can occur, with sufficient probability, in neighboring on-top sites, which is essential for formation and subsequent evaporation of the oxygen molecule. Monte Carlo simulations have demonstrated effectiveness of this channel for O₂ formation on Pt(111) and strongly support the suggested model of associative desorption from transition metal surfaces.     

IR absorption enhancement for physisorbed methanol on Ag island films deposited on the oxidized and H-terminated Si(111) surfaces: effect of the metal surface morphology

Infrared absorption measurements using a multiple internal reflection geometry are reported for condensed methanol at 90 K on Ag island films deposited on the oxidized and hydrogen-terminated surfaces of Si(111). The attenuated total reflection (ATR) spectra obtained as a function of methanol exposure (up to 14 L) show that a 1-nm mass thickness of Ag island film on the oxidized Si(111) surface yields an absorption intensity 2–3 times larger than the intensity in the absence of Ag on the oxidized surface. Deposition of the same thickness of Ag on the hydrogen-terminated Si(111) surface results in approximately twice the enhancement. The different magnitudes of the enhancement are discussed based on SEM micrographs for Ag island films formed on the oxidized and H-terminated Si(111) surfaces. Received: 1 March 1999 / Accepted: 8 March 1999 / Published online: 5 May 1999     

Electronic structure of the Au-intercalated graphene/Ni(111) surface

We report the electronic structure of the Au-intercalated graphene/Ni(111) surface using angle-resolved photoemission spectroscopy and low energy electron diffraction. The graphene/Ni(111) shows no Dirac cone near the Fermi level and a relatively broad C 1s core level spectrum probably due to the broken sublattice symmetry in the graphene on the Ni(111) substrate. When Au atoms are intercalated between them, the characteristic Dirac cone is completely recovered near the Fermi level and the C 1s spectrum becomes sharper with the appearance of a 10?×?10 superstructure. The fully Au-intercalated graphene/Ni(111) surface shows a p-type character with a hole pocket of ～0.034?Å^?1 diameter at the Fermi level. When the surface is doped with Na and K, a clear energy gap of ～0.4?eV is visible irrespective of alkali metal.     

Adsorption and decomposition of formic acid (DCOOD) on NiO(111) and Ni(111) surfaces probed by SFG

Received: 20 September 1998 / Revised version: 3 November 1998     

Vector magnetization of a Cr monolayer on an Fe(110) film

The non-collinear magnetic moment distribution at the Cr/Fe(110) interface of an Fe(110) thin film covered by a Cr monolayer is revealed by means of periodic Anderson model calculations. It is shown that the Cr surface has two magnetically non-equivalent sites with magnetic moments canted to each other. The Fe atoms in the subsurface monolayer also acquire two magnetically non-equivalent sites with magnetic moments canted to each other. Non-collinearity is shown to be a ground state for the Cr/Fe(110) multilayer.     

MOCVD growth, structure and magnetic properties of Fe films grown on GaAs (001) substrates

Thin iron films have been grown on (001) GaAs substrates by low pressure metal organic chemical vapor deposition (LP-MOCVD) at different temperatures with the pressure of 150 Torr. X-ray diffraction (XRD) analysis showed that all films have only one strong diffraction peak (110). The surface of Fe film became smooth with increasing the growth temperature. Magnetization measurements showed that the Fe films grown at different temperatures were ferromagnetic with easy axis parallel to the film surface and hard axis perpendicular to the substrates. The field dependence of magnetization along two axes showed a remarkable difference, implying that the samples have strong magnetic anisotropy. Furthermore, when the applied magnetic field is perpendicular to the Fe surface, a sharp jump in the hysteresis loop could be observed, followed by a broad shoulder, which is related to the interface effect, the existence of carbon and the formation of 180^°/90^° magnetic domains.     

The Novaco-McTague rotated Xe monolayer on Pt(111): A high-order commensurate locked phase

The structural analysis of the physisorption system Xe/Pt(111) by means of high-resolution helium diffraction shows that the Xe monolayer exhibits a variety of structural phases: commensurate, incommensurate and incommensurate rotated. The observed buckling of the rotated phase demonstrates that a fraction of the Xe atoms is locked in high symmetry sites in agreement with the theoretical coincident site lattice concept of Fuselier et al., i.e. the rotated phase is a higher-order commensurate phase.     

Angle-resolved photoemission study of CoSi2 nanofilms grown on Si(111) substrates

We have carried out an angle-resolved photoemission study for CoSi₂ nanofilms grown on the Si(111)-7×7 substrates. The surface of CoSi₂(111) nanofilm changes from the bulk-truncated surface to the surface with additional Si-bilayer by annealing at higher temperature above 825 K. The angle-resolved photoemission spectra of the CoSi₂ nanofilm annealed at 853 K show the spectral features originated from the surface resonance state on the CoSi₂ surface terminated by Si-bilayer. From the detailed photoemission study, we discuss the surface electronic structure in CoSi₂(111) nanofilms grown on Si(111) substrates.     

Substrate-step-induced effects on the growth of CaF2 on Si (111)

The growth of CaF₂ on vicinal Si (111) surfaces was studied by scanning tunneling microscopy (STM) and atomic force microscopy (AFM) for the temperature range from 300 to 750 °C. In the submonolayer range a transition from terrace to step nucleation is observed for increasing temperature. The first monolayer grows in the step-flow growth mode since second layer islands are not nucleated before completion of the wetting layer. For the subsequent growth of CaF₂ on the CaF interface layer, substrate-induced steps do not act as preferential nucleation sites, but rather as growth barriers. Thus CaF₂ films grow very inhomogeneously at high temperatures. At lower deposition temperatures, the film homogeneity increases due to the increased (homogeneous) nucleation rate on terraces. The lattice mismatch leads to (lateral) relaxation of thicker CaF₂ film close to substrate steps. In addition, CaF₂ self-decoration effects are caused by the relaxed regions close to the film steps at temperatures above 500 °C. Received: 7 August 2001 / Accepted: 23 October 2001 / Published online: 3 April 2002