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.     

Gd adsorption on the Mo(2 1 1) surface

The adsorption of Gd thin layers on the Mo(2 1 1) face was investigated by using Auger electron spectroscopy (AES), low electron energy diffraction (LEED), scanning tunneling microscopy (STM), X-ray photoemission spectroscopy (XPS) and measurements of the work function changes (Δφ). It was found that at 300 K Gd does not form any dilute chain structures and from the very beginning of the adsorption process Gd forms a densely packed layer. The dilute p(4 × 1) chain structure was observed by LEED after annealing thin layers (θ < 1 ML) to temperatures above 770 K. STM images confirm the existence of the p(4 × 1) structure islands. The intermixing of the substrate and adsorbate atoms takes place.     

A scanning tunneling microscopy study of PH3 adsorption on Si(1 1 1)-7 × 7 surfaces, P-segregation and thermal desorption

PH₃ adsorption on Si(1 1 1)-7 × 7 was studied after various exposures between 0.3 and 60 L at room temperature by means of scanning tunneling microscopy (STM). PH₃-, PH₂-, H-reacted, and unreacted adatoms can be identified by analyzing empty-state STM images at different sample biases. PH_x-reacted rest-atoms can be observed in empty-state STM images if neighboring adatoms are hydrogen terminated. Most of the PH₃ adsorbs dissociatively on the surface, generating H- and PH₂-adsorbed rest-atom and adatom sites. Dangling-bonds at rest-atom sites are more reactive than adatom sites and the faulted half of the 7 × 7 unit cell is more reactive than the unfaulted half. Center adatoms are overwhelmingly preferred over corner adatoms for PH₂ adsorption. The saturation P coverage is ∼0.18 ML. Annealing of PH₃-reacted 7 × 7 surfaces at 900 K generates disordered, partially P-covered surfaces, but dosing PH₃ at 900 K forms P/Si(1 1 1)- surfaces. Si deposition at 510 K leaves disordered clusters on the surface, which cannot be reordered by annealing up to 800 K. However, annealing above 900 K recreates P/Si(1 1 1)- surfaces. Surface morphologies formed by sequential rapid thermal annealing are also presented.     

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.     

Oxygen-induced p(3 × 1) reconstruction of the W(1 0 0) surface

The oxidation of the W(1 0 0) surface at elevated temperatures has been studied using room temperature STM and LEED. High exposure of the clean surface to O₂ at 1500 K followed by flash-annealing to 2300 K in UHV results in the formation of a novel p(3 × 1) reconstruction, which is imaged by STM as a missing-row structure on the surface. Upon further annealing in UHV, this surface develops a floreted LEED pattern characteristic of twinned microdomains of monoclinic WO_x, while maintaining the p(3 × 1) missing-row structure. Atomically resolved STM images of this surface show a complex domain structure with single and double W〈0 1 0〉 rows coexisting on the surface in different domains.     

Structural fluctuation of dimers on Ge(0 0 1) surface near transition temperature

The structural fluctuation of the orientational arrangement of buckled dimers on a Ge(0 0 1) surface near the transition temperature of the order-disorder phase transition is investigated by time-resolving dynamical Monte Carlo simulations. STM images averaged in a finite period are derived from the simulation. The coexistence of the c(4 × 2) and the apparent (2 × 1) domains in the STM images observed by experiments is reproduced in the simulated STM images. We show that the coexistence on the Ge(0 0 1) surface can be attributed to the critical slowing down near the transition temperature.     

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.     

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.     

One-dimensional structural and electronic properties of magnetite Fe3O4(1 1 0)

We study the structure and the electronic properties of the (1 1 0) surfaces of magnetite Fe₃O₄ thin films by scanning tunneling microscopy (STM) and spectroscopy (STS). The STM images show a surface reconstruction consisting of ridges along the direction. Based on atomically resolved STM images we present a model for the observed ridge reconstruction of the surface, in agreement with a bulk-truncated layer containing both octahedral and tetrahedral iron ions. The metallic and semiconductor-like shapes of the measured current-voltage (I-V) curves indicate a non-uniform segregation of magnesium through the film. The weak contrast between the tops and valleys of ridges measured in the STS current maps is attributed to tetrahedral and octahedral coordination at the tops and the valleys, respectively. This attribution is in agreement with the proposed structure model. We observe a contrast enhancement at a tip change accompanied by a corrugation enhancement. This tip change is induced by picking up material from the sample, resulting in a magnetic tip. Thus, the contrast enhancement is attributed to detection of spin polarized current.     

Quasi-one-dimensional structures on the Si(1 1 1) surface induced by Ba adsorption

Ba-induced quasi-one-dimensional reconstructions of the Si(1 1 1) surface have been investigated by low energy electron diffraction (LEED) and scanning tunneling microscopy (STM). While the 3 × ‘2’ surface shows double-periodicity along the stripes in STM images consistent with half-order streaks observed in LEED patterns, no sign of the double-periodicity along the chain direction was detected for the 5 × 1 surface. The 5× stripes in STM images show internal structures with multiple rows. The two rows comprising the boundaries of a 5× stripe in the filled-state STM image are found to have 3a × √3/2 spacing across the stripe. The observation of the successive 3× and 2× spacings between the boundary rows supports a structural model proposed for the Ba-induced 5 × 1 Si reconstruction composed of honeycomb chains and Seiwatz chains. The highest coverage 2 × 8 surface does not reveal a quasi-1D row structure in STM images.     

Study of Si(0 0 1)4 × 2-Ga structure by scanning tunneling microscopy and ab initio calculation

We have studied Si(0 0 1)-Ga surface structures formed at Ga coverages of slightly above 0.50 monolayer (ML) at 250 °C by scanning tunneling microscopy (STM). 4 × 2-, 5 × 2-, and 6 × 2-Ga structures were observed in a local area on the surface. The 4 × 2-Ga structure consists of three protrusions, as observed in filled- and empty-state STM images. The characters of these structures are clearly different from those of other Si(0 0 1)-Ga structures. We also performed an ab initio calculation of the energetics for several possible models for the 4 × 2-Ga structure, and clarified that the three-orthogonal-Ga-dimer model is the most stable. Also, the results of comparing the simulated STM images and observation images at various bias voltages indicate that this structural model is the most favorable.     

Non-contact atomic force microscopy studies of (2 × 4) InP(0 0 1) surface

A sputter-cleaned indium-rich (2 × 4) InP(0 0 1) surface was investigated by non-contact scanning atomic force microscopy (NCAFM). Atomically-resolved images of the surface exhibit two different patterns. The patterns can be interpreted within the mixed dimer model of (2 × 4) reconstructed InP(0 0 1) surface. It is shown that due to contrast formation mechanism in NCAFM the features resolved are in close correspondence to scanning tunnelling microscopy (STM) data. Due to chemical interaction a P-terminated tip gives the image similar to an empty-state STM image, whereas an In-terminated tip gives the image resembling a filled-state STM one. Moreover, it is shown that due to dipole-dipole interaction, NCAFM can be sensitive to orientation of In-P dimers.     

Photoemission, NEXAFS and STM studies of pentacene thin films on Au(1 0 0)

We have investigated the initial stages of the growth of pentacene thin films on the Au(1 0 0) substrate using synchrotron radiation photoelectron spectroscopy (PES), near edge X-ray absorption fine structure (NEXAFS) and scanning tunnelling microscopy (STM). Results indicate a well-ordered structure with the pentacene molecules adopting a predominantly flat orientation with respect to the substrate for coverages of less than three monolayers. NEXAFS and photoemission data indicates the presence of a second molecular orientation for thicker films, with the introduction of a slight tilting away from planar bonding geometry at higher pentacene coverages. STM images of coverages less than three monolayers indicate a well-ordered pentacene structure allowing for the calculation of pentacene unit cell parameters. The pentacene molecular rows adopt a side-by-side bonding arrangement on the surface. For pentacene deposited at room temperature, step edges were observed to act as nucleation centres for film growth. Annealing of the substrate to 373 K was found to remove excess molecules and improve film quality, but did not otherwise change the bonding geometry of the pentacene with respect to the surface.     

The chemisorption of pentacene on Si(0 0 1)-2 × 1

Adsorption structures of the pentacene (C₂₂H₁₄) molecule on the clean Si(0 0 1)-2 × 1 surface were investigated by scanning tunneling microscopy (STM) in conjunction with density functional theory calculations and STM image simulations. The pentacene molecules were found to adsorb on four major sites and four minor sites. The adsorption structures of the pentacene molecules at the four major sites were determined by comparison between the experimental and the simulated STM images. Three out of the four theoretically identified adsorption structures are different from the previously proposed adsorption structures. They involve six to eight Si-C covalent chemical bonds. The adsorption energies of the major four structures are calculated to be in the range 67-128 kcal/mol. It was also found that the pentacene molecule hardly hopped on the surface when applying pulse bias voltages on the molecule, but was mostly decomposed.     

Atomic and electronic structures of thin NaCl films grown on a Ge(0 0 1) surface

Density functional theory (DFT) with LDA and GGA have been employed to study the interface and thin film properties of NaCl on a Ge(0 0 1) surface. The atomic and electronic structures of thin NaCl films from one to ten monolayers were analyzed. The layer adsorption energies show that a quasi-crystalline (0 0 1) fcc NaCl film is built up via a layer-by-layer growth mode with NaCl thickness above 2 ML. Simulated STM images show a well-resolved (1 × 1) NaCl atomic structure for sample bias voltage V_s < −2.5 V and the bright protrusions should be assigned to the Cl⁻ ions of the NaCl film. The Ge substrate dimer is reserved and buckled like a clean Ge(0 0 1)-p(2 × 2) surface as the result of weak interface interaction between the dangling bonds coming from valence π states of the Ge substrate and the 3p states of the interfacial Cl⁻ ion. These results are consistent with the experiments of STM, LEED and EELS.     

Adsorption structure of germanium on the Ru(0 0 0 1) surface

Coverage-dependent adsorption energy of the Ge/Ru(0 0 0 1) growth system and the geometrical distortions of the most stable adsorption structure are investigated through first-principles calculations within density functional theory. A local minimum in adsorption energy is found to be at a Ge coverage of 1/7 monolayer with a Ru(0 0 0 1)- symmetry. Based on this stale superstructure, the scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) images are simulated by means of surface local-density of states (LDOS). The results are consistent well with the STM measurements on the phase for Ge overlayer on Ru(0 0 0 1). From this stimulation, the relations between the STM images and the lattice distortion are also clarified.     

A valence band photoemission study of Pb adsorption on Rh(1 0 0) and Rh(1 1 0)

We have studied the adsorption of Pb on the Rh(1 0 0) and (1 1 0) surfaces by photoemission and low energy electron diffraction (LEED), and tested the chemical properties by adsorption of CO. Pb forms two distinct c(2 × 2) phases on Rh(1 0 0), according to the temperature of the substrate. The phase formed below about 570-620 K, denoted α-c(2 × 2), reduces the coverage of adsorbed CO but does not affect the valence band spectrum of the molecule. The phase formed above this temperature, denoted β-c(2 × 2), also reduces the coverage of adsorbed CO but the valence band spectrum of the adsorbed CO is strongly affected. The two phases are also characterised by a slightly different binding energy of the Pb 5d_5/2 level, 17.54 eV for the α phase and 17.70 for the β phase. The Pb/Rh(1 1 0) surface shows two ordered Pb induced phases, c(2 × 2) and p(3 × 1). CO adsorbs on the first with reduced heat of adsorption and with a valence band spectrum that is strongly altered with respect to CO adsorbed on clean Rh(1 1 0), but does not adsorb on the p(3 × 1) structure at 300 K. We compare the present results with previous results from related systems.     

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.     

STM study of Si(1 1 3) 3 × 2-Ga surface

The Ga-adsorbed structure on Si(1 1 3) surface at low coverage has been studied by scanning tunneling microscopy (STM). The bright protrusion corresponding to the position of the dimer without the interstitial Si atom of the clean surface disappeared in the filled-state STM image after Ga adsorption, although the protrusion due to the Si adatom still remained. On the basis of the adatom-dimer-interstitial (ADI) model, this result indicates that the Ga atom is adsorbed interstitially at the center of another pentamer that does not have the interstitial Si atom. An ab initio calculation was performed and STM images were simulated.     

Scanning tunneling microscopy and abinitio studies of precursor states of Ga-induced cluster on Si(0 0 1) surface

The growth processes and structures of Ga layers formed on a Si(0 0 1) surface have been studied by scanning tunneling microscopy (STM) and abinitio calculation. The precursor states of the Ga clusters that compose the Si(0 0 1) 8 × n-Ga (n = 4, 5, 6) structures are observed in addition to the 2 × 2- and 4 × 2-Ga structures at a Ga coverage of 0.55 ML at 300 °C. There are two types of precursor clusters whose protrusions are observed as different shapes in filled-state STM images. We compare the observed STM images with the simulated ones to identify the possible structural models. From the results, we determine the structure of each precursor cluster. On the basis of the results, the formation processes of the cluster are discussed.