Structural properties of Bi-terminated GaAs(0 0 1) surface

Electronic and structural properties of Bi-terminated reconstructions on GaAs(0 0 1) surface have been studied by scanning tunneling microscopy (STM) and synchrotron radiation core-level spectroscopy. A 2-3 monolayer thick Bi-layer was evaporated on a Ga-terminated GaAs(0 0 1) surface. By heating the surface, the reconstruction changed from (2 × 1) to (2 × 4). The α2 phase with one top Bi dimer and one As or Bi dimer in the third atomic layer per surface unit cell is proposed to explain the STM images of the Bi/GaAs(0 0 1)(2 × 4) surface heated at 400 °C. Bi 5d photoemission from the Bi/GaAs(2 × 4) consisted of two components suggesting two different bonding sites for Bi atoms on the (2 × 4) surface. The variation of the surface sensitivity of the photoemission induced no changes in the intensities of the components indicating that the origins of both components lie in the first surface layer.     

(6 × 2) Reconstruction of the Ag/Si(1 1 1) surface at 77 K

The ground state of the Ag/Si(1 1 1)-(3 × 1) has been investigated by low temperature scanning tunneling microscopy (STM) and density-functional theory. The Fourier transform of the STM image reveals a (6 × 2) reconstruction, which is theoretically found to yield a reconstruction with lower energy than the (3 × 1). The most stable (6 × 2) structural model leads to excellent correspondence between experimental and simulated STM images, and reveals a dimerization of the silver atoms in the channels formed by neighbouring honeycomb Si chains.     

Atomic geometry and electronic properties of the Ge(1 1 1)2 × 1-Sb surface studied by scanning tunneling microscopy/spectroscopy and core-level photoemission

By scanning tunneling microscopy and spectroscopy (STM/S) and high-resolution core-level photoemission using synchrotron radiation, we have investigated the atomic structure and electronic properties of Sb-induced 2 × 1 reconstruction on Ge(1 1 1). Our results support well the zigzag-chain model proposed for this phase in the literature; in particular, the STM images visualize the Sb zigzag (Seiwatz) chain in a real space, and the STS I-V spectrum suggests this surface to be semiconducting, in good agreement with the atomic configuration proposed. However, a closer inspection of the STM results does not support the buckling of Sb chains reported in earlier studies. Moreover, the analysis of the Sb 4d core-level line shape of the (2 × 1) reconstruction shows that the bonding state of the Sb atoms is very similar, suggesting an unbuckled Seiwatz chain. In addition, the Ge 3d core-level emission reveals only one component, giving evidence for the ideal bulk-terminated structure of the Ge substrate.     

Atomic structure of the carbon induced Si(0 0 1)-c(4 × 4) surface

The atomic and electronic structures of the Si(0 0 1)-c(4 × 4) surface have been studied by scanning tunneling microscopy (STM) and density functional theory (DFT). To explain the experimental bias dependent STM observations, a modified mixed ad-dimer reconstruction model is introduced. The model involves three tilted Si dimers and a carbon atom incorporated into the third subsurface layer per c(4 × 4) unit cell. The calculated STM images show a close resemblance to the experimental ones.     

Barrier height imaging of Si(1 1 1)3 × 1-Ag reconstructed surfaces

We investigated the bias voltage polarity dependence of atomically resolved barrier height (BH) images on Si(1 1 1)3 × 1-Ag surfaces. The BH images were very similar to scanning tunneling microscopy (STM) images in both the empty and filled states. This similarity strongly supports the interpretation that the BH image reflects the vertical decay rate of the surface local density of states (LDOS). Differences in contrast and protrusion shapes between BH and STM images were observed. We attributed these differences to the geometric contribution to the STM image and to the improved spatial resolution of the BH image due to the lock-in technique.     

Local tunneling barrier height observations of NiAl(1 1 0)

Local work functions at individual atoms on a compound metal surface have been experimentally examined. The simultaneously obtained STM and local tunneling barrier height (LBH) images of NiAl(1 1 0) show that LBH at geometrically lower Ni sites is much higher than that at geometrically higher Al sites, indicating that each individual atom on the NiAl(1 1 0) surface has a specific potential barrier for relevant electrons.     

A new structural model for the SiC(0 0 0 1)(3 × 3) surface derived from first principles studies

A new structural model with fluctuant Si-trimers and missing Si-adatom is proposed for Si-terminated 6H-SiC(0 0 0 1)(3 × 3) reconstruction. The atomic and electronic structures of the model are studied using first principles pseudopotential density-functional approach. The calculated surface electronic density of states coincides quantitatively with the experimental results of photoemission and electron energy loss spectroscopy. Based on the calculations, the Patterson map and scanning tunneling microscopic (STM) images simulated for the new model agree more satisfactorily with the experimental X-ray diffraction and STM observations than that for previously proposed models. The calculations of formation energies suggest that the new structure would be formed under the environment of dilute Si vapor around the surface in the preparation process.     

First-principles study of oxidized Nb(1 0 0) surface structures

The atomic positions of the oxygen-induced c(2 × 2)-O, (3 × 1)-O and (4 × 1)-O surface structures on Nb(1 0 0) are determined by first-principles electronic structure calculations within the density functional theory comparing experimentally observed scanning tunneling microscopy (STM) images. STM images of these surfaces are calculated on the basis of the theory of Tersoff and Hamann. The theoretical and experimental STM images of the oxygen-chemisorbed c(2 × 2)-O structural model agree well. However, only the oxide-covered (3 × 1)-O and (4 × 1)-O structural models with two layers of NbO and contraction of the unit length along longitudinal 〈1 0 0〉 direction by 10% result in the theoretical STM images that agree with the experimental ones.     

Charge transfer in the atomic structure of Ge (1 0 5)

The atomic structure and charge transfer on the Ge (1 0 5) surface formed on Si substrates are studied using scanning tunneling microscopy and spectroscopy (STM and STS). The bias-dependent STM images of the whole Ge (1 0 5) facets formed on a Ge “hut” structure on Si (0 0 1) are observed, which are well explained by the recently confirmed structure model. The local surface density of states on the Ge (1 0 5) surface is measured by STS. The localization of the electronic states expected from charge transfer mechanism is observed in the dI/dV spectra. The surface band gap is estimated as 0.8-0.9 eV, which is even wider than the bulk bandgap of Ge, indicating the strong charge transfer effect to make the dangling bonds stable. The shape of normalized tunnel conductance agrees with the theoretical band structure published recently by Hashimoto et al.     

Modification by H-termination in growth process of titanium silicide on Si(0 0 1)-2 × 1 observed with scanning tunneling microscopy

Formation processes of titanium silicide on hydrogen-terminated H/Si(0 0 1)-2 × 1 surface are studied at the atomic scale with a scanning tunneling microscopy (STM). Square-shaped nanoislands were observed on the Ti/H/Si(0 0 1) surface after annealed at 873-1073 K. These are the epitaxial nanoislands moderately grown due to the local orientation relationship between C49-TiSi₂ and Si(0 0 1), because passivation by surface hydrogen on Si(0 0 1) suppresses active and complex bond formation of Ti-Si.     

Formation and stabilization of Fe-induced magic clusters on Si(1 1 1)-(7 × 7) template

We demonstrate the growth of Fe-induced magic clusters on Si(1 1 1)-(7 × 7) template by in situ scanning tunneling microscopy (STM). These clusters form near a dimer row at one side of the half-unit cell (HUC); and with three different equivalent orientations. A cluster model comprising three top layer Si atoms bonded to six Fe atoms at the next layer in the 7 × 7 faulted-half template is proposed. The optimized cluster structure determined by first-principles total-energy calculation shows an inward-shifting of the three center Fe atoms. The clusters and the nearby center-adatoms of the next HUCs appear with a significantly reduced height below bias voltages 0.4 V in high resolution empty-state STM images, suggesting an energy gap opening near the Fermi level at these localized cluster and adatom sites. We explain the stabilization of the clusters on the 7 × 7 template using the gain in electronic energy as the driving force for cluster formation.     

Anomalous hybridization in the In-rich InAs(0 0 1) reconstruction

The surface bonding arrangement in nearly all the confirmed reconstructions of InAs(0 0 1) and GaAs(0 0 1) have only two types of hybridization present. Either the bonds are similar to those in the bulk and the surface atoms are sp³ hybridized or the surface atoms are in a tricoordinated bonding arrangement and are sp² hybridized. However, dicoordinated In atoms with sp hybridization are observed on the InAs(0 0 1), In-rich, room temperature and low temperature surfaces. Scanning tunneling microscopy (STM) images of the room temperature (300 K) InAs(0 0 1) surface reveal that the In-rich surface reconstruction consists of single-atom rows with areas of high electron density that are separated by ∼4.3 Å. The separation in electron density is consistent with rows of undimerized, sp hybridized, In atoms, denoted as the β3′(4 × 2) reconstruction. As the sample is cooled to 77 K, the reconstruction spontaneously changes. STM images of the low temperature surface reveal that the areas of high electron density are no longer separated by ∼4.3 Å but instead by ∼17 Å. In addition, the LEED pattern changes from a (4 × 2) pattern to a (4 × 4) pattern at 77 K. The 77 K reconstruction is consistent with two (4 × 2) subunit cells; one that contains In dimers on the row and another subunit cell that contains undimerized, sp hybridized, In atoms on the row. This combination of dimerized and undimerized subunit cells results in a new unit cell with (4 × 4) periodicity, denoted as the β3(4 × 4) reconstruction. Density functional theory (DFT) and STM simulations were used to confirm the experimental findings.     

Self-assembled germanium nano-clusters on silver(1 1 0)

The adsorption of germanium on Ag(1 1 0) has been investigated by scanning tunnelling microscopy (STM), as well as surface X-ray diffraction (SXRD). At 0.5 germanium monolayer (ML) coverage, Low Energy Electron Diffraction (LEED) patterns reveals a sharp c(4 × 2) superstructure. Based on STM images and SXRD measurements, we present an atomic model of the surface structure with Ge atoms forming tetramer nano-clusters perfectly assembled in a two-dimensional array over the silver top layer. The adsorption of the germanium atoms induces a weak perturbation of the Ag surface. Upon comparison with results obtained on the (1 1 1) and (1 0 0) faces, we stress the role played by the relative interactions between silver and germanium on the observed surface structures.     

Early stages of vanadium deposition on Si(1 1 1)-7 × 7

We investigate the low-coverage regime of vanadium deposition on the Si(1 1 1)-7 × 7 surface using a combination of scanning tunnelling microscopy (STM) and density-functional theory (DFT) adsorption energy calculations. We theoretically identify the most stable structures in this system: (i) substitutional vanadium atoms at silicon adatom positions; (ii) interstitial vanadium atoms between silicon adatoms and rest atoms; and (iii) interstitial vanadium - silicon adatom vacancy complexes. STM images reveal two simple vanadium-related features near the Si adatom positions: bright spots at both polarities (BB) and dark spots for empty and bright spots for filled states (DB). We relate the BB spots to the interstitial structures and the DB spots to substitutional structures.     

Formation and structure of a (√19 × √19)R23.4°-Ge/Pt(1 1 1) surface alloy

An ordered (√19 × √19)R23.4°-Ge/Pt(1 1 1) surface alloy can be formed by vapor depositing one-monolayer Ge on a Pt(1 1 1) substrate at room temperature and subsequently annealing at 900-1200 K. The long-range order of this structure was observed by low energy electron diffraction (LEED) and confirmed by scanning tunneling microscopy (STM). The local structure and alloying of vapor-deposited Ge on Pt(1 1 1) at 300 K was investigated by using X-ray Photoelectron Diffraction (XPD) and low energy alkali ion scattering spectroscopy (ALISS). XPS indicates that Ge adatoms are incorporated to form an alloy surface layer at ∼900 K. Results from XPD and ALISS establish that Ge atoms are substitutionally incorporated into the Pt surface layer and reside exclusively in the topmost layer, with excess Ge diffusing deep into the bulk of the crystal. The incorporated Ge atoms at the surface are located very close to substitutional Pt atomic positions, without any corrugation or “buckling”. Temperature Programmed Desorption (TPD) shows that both CO and NO adsorb more weakly on the Ge/Pt(1 1 1) surface alloy compared to that on the clean Pt(1 1 1) surface.     

Hydrogen-induced metallization on Ge(1 1 1) c(2 × 8)

We have studied hydrogen adsorption on the Ge(1 1 1) c(2 × 8) surface using scanning tunneling microscopy (STM) and angle-resolved photoelectron spectroscopy (ARPES). We find that atomic hydrogen preferentially adsorbs on rest atom sites. The neighbouring adatoms appear higher in STM images, which clearly indicates a charge transfer from the rest atom states to the adatom states. The surface states near the Fermi-level have been followed by ARPES as function of H exposure. Initially, there is strong emission from the rest atom states but no emission at the Fermi-level which confirms the semiconducting character of the c(2 × 8) surface. With increasing H exposure a structure develops in the close vicinity of the Fermi-level. The energy position clearly indicates a metallic character of the H-adsorbed surface. Since the only change in the STM images is the increased brightness of the adatoms neighbouring a H-terminated rest atom, we identify the emission at the Fermi-level with these adatom states.     

Coordination-dependent valence state of Sm adsorbed on Cu(1 0 0) and (1 1 0) studied by STM and XPS

Geometric and electronic structures of Sm adlayers on Cu(1 0 0) and (1 1 0) were studied by scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). The present results, in addition to the previous results for Sm/Cu(1 1 1) [Y. Nakayama, H. Kondoh, T. Ohta, Surf. Sci. 552 (2004) 53], indicate that the valence state of Sm adsorbed on Cu surfaces is determined by Sm-Sm and Sm-Cu coordination numbers. We propose that the valence state of the adsorbed Sm atoms can be explained by a simple thermodynamic equation including the coordination numbers.     

Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces

We have performed total-energy calculations to study theoretical scanning tunneling microscopy (STM) images of the Si(1 1 1)3 × 2 surfaces induced by the adsorption of alkaline-earth metals (AEMs). Previously, in a series of works on Ba/Si(1 1 1) system, we have found that the observed Si(1 1 1)3 × 1-Ba LEED phase indeed has a 3 × 2 periodicity with a Ba coverage of 1/6 ML and the HCC substrate structure. Based on results of the Ba case, we proposed that the HCC structure is also adopted for other AEM atoms, which was confirmed by our recent work. In this paper, we mainly report the STM simulations for different AEM systems to compare with existing experimental data. We discuss the difference in the detailed STM images for different AEM adsorbates. Especially, the difference in filled-state images between Mg and other AEM atoms is attributed to the strong Mg-Si interaction.     

Morphology and electronic structure of bcc Co(1 1 0) and fcc/hcp Co(1 1 1) on Fe(1 1 0) investigated by STM and STS

We report on the growth of ultrathin epitaxial Co films on Fe(1 1 0) examined by scanning tunneling microscopy and spectroscopy (STM and STS). At room temperature Co forms pseudomorphic, ideally ordered body-centered cubic (bcc) layers for the first two monolayers as confirmed by atomically resolved STM images. This is in contrast to the related case of Co/Cr(1 1 0) where a superstructure occurs in the second layer. The third monolayer forms a close-packed structure and causes a transformation of the buried second monolayer into a close-packed structure. The Fe(1 1 0) substrate strongly influences the electronic structure of the first Co monolayer as concluded from the dI/dU spectra. This influence is less important for the second monolayer. The measured local density-of-states function for the bcc Co double layer is in agreement with theoretical predictions for bcc Co.