We present a study of the rubidium adsorption on the Si(111)-(7x7) surface and the related Rb-induced reconstructions as a function of deposition temperature and Rb-coverage via scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). Sample analysis via LEED allowed to observe for the first time a Rb/Si(111)-(6x1) reconstruction. The STM image analysis allowed to obtain the first real space characterization of the Rb/Si(111)-(3x1) surface. In addition, STM provided a direct and local information on the surface arrangement as well as further insights on the interaction between Si and Rb atoms and on the growth dynamics.
Using low energy electron diffraction (LEED), Auger electron spectroscopy (AES), scanning tunnelling microscopy (STM) and high resolution photo-electron spectroscopy (HR-PES) techniques we have studied the annealing effect of one silicon monolayer deposited at room temperature onto a Ni (111) substrate. The variations of the Si surface concentration, recorded by AES at 300°C and 400°C, show at the beginning a rapid Si decreasing followed by a slowing down up to a plateau equivalent to about 1/3 silicon monolayer. STM images and LEED patterns, both recorded at room temperature just after anneal…
Auger Electron Spectroscopy, Low Energy Electron Diffraction and Scanning Tunneling Microscopy have been used to study the atomic structure of a Zn monolayer deposited on Ag(111) and Ag(110) substrates at room temperature. On both faces, there is formation of a close packed monolayer of Zn covering the entire substrate surface and giving rise to specific Moir{é} patterns. From a comprehensive LEED and STM data analysis, we deduce that the Zn monolayer adopts a (111) structure equivalent to a pure Zn layer rotated with respect to the silver substrate, of about $1.5^\circ$ on the Ag(111) face an…
We present a systematical study via scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) on the effect of the exposure of Lithium (Li) on graphene on silicon carbide (SiC). We have investigated Li deposition both on epitaxial monolayer graphene and on buffer layer surfaces on the Si-face of SiC. At room temperature, Li immediately intercalates at the interface between the SiC substrate and the buffer layer and transforms the buffer layer into a quasi-free-standing graphene. This conclusion is substantiated by LEED and STM evidence. We show that intercalation occurs th…
Using low energy electron diffraction (LEED), scanning tunnelling microscopy (STM) and x-ray absorption spectroscopy (XAS) techniques, we have studied the first steps of silicon adsorption onto Cu (001) single crystal substrate. For low coverage (~ 0.5 ML) and after annealing at 100°C, STM images and LEED patterns reveal the formation of an ordered quasi commensurate superstructure. From a quantitative analysis of XAS data, we extract the Si-Cu distance and detail the local atomic arrangement of the structure.
Low energy electron diffraction (LEED), scanning tunneling microscopy (STM), and photoelectron spectroscopy have been used to study an ordered structure formed by Ge atoms deposited onto the Au(111) surface. Based on a careful analysis of STM images and LEED patterns, we propose a new unit cell for the atomic structure of the Ge layer. Core level data indicate that some Ge atoms diffuse into the Au(111) crystal during annealing after deposition at room temperature. This is further corroborated by angle resolved photoelectron spectroscopy measured for different amounts of Ge remaining after spu…
BaFe2As2 exhibits properties characteristic of the parent compounds of the newly discovered iron (Fe)-based high-TC superconductors. By combining the real space imaging of scanning tunneling microscopy/spectroscopy (STM/S) with momentum space quantitative Low Energy Electron Diffraction (LEED) we have identified the surface plane of cleaved BaFe2As2 crystals as the As terminated Fe-As layer - the plane where superconductivity occurs. LEED and STM/S data on the BaFe2As2(001) surface indicate an ordered arsenic (As) - terminated metallic surface without reconstruction or lattice distortion. It i…
We report results on the self-assembly of silicon nanoribbons on the (2x1) reconstructed Au(110) surface under ultra-high vacuum conditions. Upon adsorption of 0.2 monolayer (ML) of silicon the (2x1) reconstruction of Au(110) is replaced by an ordered surface alloy. Above this coverage a new superstructure is revealed by low electron energy diffraction (LEED) which becomes sharper at 0.3 Si ML. This superstructure corresponds to Si nanoribbons all oriented along the [-110] direction as revealed by LEED and scanning tunneling microscopy (STM). STM and high-resolution photoemission spectroscopy …
We investigated the adsorption of iodine on silver (111) in ultra-high vacuum. Using low-temperature scanning tunneling microscopy (LT-STM) measurements we catalog the complex surface structures on the local scale. We identified three distinct phases with increasing iodine coverage which we tentatively associate with three phases previously reported in LEED experiments (sqrt(3)x sqrt(3)R30, "triangular", "hexagonal"). We used Fourier space and real space analysis to fully characterize each phase. While Fourier analysis most easily connects our measurements to previous LEED studies, the real sp…
We studied surface and electronic structures of barium stannate (BaSnO$_3$) thin-film by low energy electron diffraction (LEED), and angle-resolved photoemission spectroscopy (ARPES) techniques. BaSnO$_3$/Ba$_{0.96}$La$_{0.04}$SnO$_3$/SrTiO$_3$ (10 nm/100 nm/0.5 mm) samples were grown using pulsed-laser deposition (PLD) method and were \emph{ex-situ} transferred from PLD chamber to ultra-high vacuum (UHV) chambers for annealing, LEED and ARPES studies. UHV annealing starting from 300$^{\circ}$C up to 550$^{\circ}$C, followed by LEED and ARPES measurements show 1$\times$1 surfaces with non-disp…
For the example of the SiC(111)-(3x3) reconstruction we show that a holographic interpretation of discrete Low Energy Electron Diffraction (LEED) spot intensities arising from ordered, large unit cell superstructures can give direct access to the local geometry of a cluster around an elevated atom, provided there is only one such prominent atom per surface unit cell. By comparing the holographic images obtained from experimental and calculated data we illuminate validity, current limits and possible shortcomings of the method. In particular, we show that periodic vacancies such as cornerholes …
The surface atomic and electronic structure after deposition of 1/3 monolayer (ML) Te on Cu(111) was determined using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy and spectroscopy (STM/STS), angle-resolved single and two-photon photoelectron spectroscopy (ARPES /AR-2PPE) and density functional theory (DFT) calculations. Contrary to the current state in literature Te does not create a two-dimensional surface alloy but forms Cu$_2$Te$_2$ adsorbate chains in a $\left(2\sqrt{3} \times \sqrt{3}\right)\textrm{R30}^\circ$ superstructure. We establish this by …
The structure of the Fe3O4(110)-(1x3) surface was studied with scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), and reflection high energy electron diffraction (RHEED). The so-called one-dimensional reconstruction is characterised by bright rows that extend hundreds of nanometers in the [1-10] direction and have a periodicity of 2.52 nm in [001] in STM. It is concluded that this reconstruction is the result of a periodic faceting to expose {111}-type planes with a lower surface energy.
The main factor that determines which of the two domains form upon reconstruction of the Si(110)"16 x 2" surface has been investigated. LEED and STM images showed that the domain orientation was independent of the heating current direction used to induce the Si(110)"16 x 2" reconstruction. Reciprocal-space lattice models of the reconstruction allowed for the correct identification of the domain orientations in the LEED images and confirm that the reconstruction is 2D-chiral. It is proposed that the domain orientation upon surface reconstruction is determined by the direction of monoatomic step…
The interaction of cobalt atoms with silicon (111) surface has been investigated by means of scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). Besides the Co silicide islands, we have successfully distinguished two inequivalent Co-induced $\sqrt{13}\times\sqrt{13}$ reconstructions on Si (111) surface. Our high-resolution STM images provide some structural properties of the two different $\sqrt{13}\times\sqrt{13}$ derived phases. Both of the two phases seem to form islands with single domain. The new findings will help us to understand the early stage of Co silicid…
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide phase. We find that the prevalent structural model, a rumpled PdO(001) film suggested by previous low energy electron diffraction (LEED) work (M. Saidy et al., Surf. Sci. 494, L799 (2001)), is incompatible with all three employed methods. Instead, we suggest the two-dimensional film to consist of a strained PdO(101) layer on top of Pd(100). LEED intensity calculations show that this mod…
Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we utilize a new experimental setup for the UHV-compatible dosing of liquids to explore the stability of the Fe3O4(001)-c(2x2) surface following exposure to liquid and ambient pressure water. X-ray photoelectron spectroscopy (XPS) and low energy electron diffraction (LEED) data show that extensive hydroxylation causes the surface to revert to a bulk-like (1x1) termi…
This report deals with the preparation of a clean Ta(110) surface, investigated by means of scanning tunneling microscopy/spectroscopy as well as by low-energy electron diffraction and Auger electron spectroscopy. The surface initially exhibits a surface reconstruction induced by oxygen contamination. This reconstruction can be removed by annealing at high temperatures under ultrahigh vacuum conditions. The reconstruction-free surface reveals a surface resonance at a bias voltage of about -500 mV. The stages of the transformation are presented and discussed. In a next step, Fe islands were gro…
Atomic-Scale Surface Imaging of bulk Epitaxial CsPbBr3 Perovskite Single Crystals on Mica using Light Assisted Scanning Tunneling Microscopy at Low-Temperature (80 K)
Institut FEMTO-ST, Univ. Marie et Louis Pasteur, CNRS（FEMTO-ST研究所，玛丽和路易·巴斯德大学，法国国家科学研究中心）；Department of Physics and Astronomy, Rutgers, the State University of New Jersey（物理与天文学系，新泽西州立罗格斯大学）；Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris Sud, Université Paris-Saclay（奥赛分子科学研究所（ISMO），法国国家科学研究中心，巴黎南大学，巴黎-萨克雷大学）
By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst several proposed in the literature. This is an alternate dimer-row model, with an excess Si coverage of 1/3, yielding STM images in good accord with recent measurements [F.Semond et al. Phys. Rev. Lett. 77, 2013 (1996)].
The Si(001) surface deoxidized by short annealing at T~925C in the ultrahigh vacuum molecular beam epitaxy chamber has been in situ investigated by high resolution scanning tunnelling microscopy (STM) and reflected high energy electron diffraction (RHEED). RHEED patterns corresponding to (2x1) and (4x4) structures were observed during sample treatment. The (4x4) reconstruction arose at T<600C after annealing. The reconstruction was observed to be reversible: the (4x4) structure turned into the (2x1) one at T>600C, the (4x4) structure appeared again at recurring cooling. The c(8x8) reconstructi…
Recently, layered copper chalcogenides Cu2X family (X=S, Se, Te) has attracted tremendous research interests due to their high thermoelectric (TE) performance, which is partly due to the superionic behavior of mobile Cu ions, making these compounds phonon liquids. Here, we systematically investigate the electronic structure and its temperature evolution of the less studied single crystal Cu2-xTe by the combination of angle resolved photoemission spectroscopy (ARPES) and scanning tunneling microscope/spectroscopy (STM/STS) experiments. While the band structure of the Cu2-xTe shows agreement wit…
The reconstruction on Ge(001) surface is locally and reversibly changed between c(4x2) and p(2x2) by controlling the bias voltage of a scanning tunneling microscope (STM) at 80K. It is c(4x2) with the sample bias voltage V_b =< -0.7V. This structure can be kept with V_b =< 0.6V. When V_b is higher than 0.8V during the scanning, the structure changes to p(2x2). This structure is then maintained with V_b >= - 0.6V. The observed local change of the reconstruction with hysteresis is ascribed to inelastic scattering during the electron tunneling in the electric field under the STM-tip.
Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a reconstructed Pt-Ge-surface where they fill the troughs between the dimer rows on the surface. This unique connection between the nanowires and the underlying substrate make a thorough understanding of the latter necessary for understanding the growth of the nanowires. In this paper we study possible surface reconstructions containing 0.25 and 0.5 of a monolayer of Pt. Comparison of calculated STM images to experime…
Local current-voltage characteristics for low-dimensional transition metal dichalcogenides (LD-TMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments is of fundamental interest and can be useful for advanced applications. Most of existing models are either hardly applicable for the LD-TMD of complex shape (e.g., those based on Simmons approach), or necessary for solving an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on Tersoff approach). Using a serial expansion of Tersoff formulae, w…
A simple, reliable method for preparation of bulk Cr tips for Scanning Tunneling Microscopy (STM) is proposed and its potentialities in performing high-quality and high-resolution STM and Spin Polarized-STM (SP-STM) are investigated. Cr tips show atomic resolution on ordered surfaces. Contrary to what happens with conventional W tips, rest atoms of the Si(111)-7x7 reconstruction can be routinely observed, probably due to a different electronic structure of the tip apex. SP-STM measurements of the Cr(001) surface showing magnetic contrast are reported. Our results reveal that the peculiar prope…
Nickel and Rhodium (001) surfaces display a similar - as from STM images - clock reconstruction when half a monolayer of C/Ni, N/Ni or O/Rh is adsorbed; no reconstruction is observed instead for O/Ni. Adsorbate atoms sit at the center of the black squares of a chess-board, $c(2\times 2)$, pattern and two different reconstructions are actually compatible with the observed STM images - showing a $(2\times 2)p4g$ pattern - according to whether a rotation of the black or white squares occurs. We report on a first - principles study of the structure of X/Ni(001) and X/Rh(001) surfaces (X=C,N,O) at …
The reconstructions of the Ga polarity GaN(0 0 0 1) surface with and without trace amounts of arsenic and prepared by molecular beam epitaxy (MBE) have been studied with in situ reflection high-energy electron diffraction (RHEED) and scanning tunneling microscopy (STM). Various reconstructions are observed with RHEED by analyzing patterns while the substrate is exposed to a fixed NH3 flux or after depositing known amounts of Ga as a function of substrate temperature. In situ STM images reveal that only a few of these reconstructions yield long-range periodicity in real space. The controversial…
The reconstructions of the InP(001) surface prepared by molecular beam epitaxy have been studied with in situ reflection high-energy electron diffraction (RHEED) and scanning tunneling microscopy (STM). The growth chamber contains a highly accurate temperature measurement system and uses a solid-source, cracked phosphorus, valved effusion cell. Five InP(001) reconstructions are observed with RHEED by analyzing patterns in three principal directions. Under a fixed P2 flux, decreasing the substrate temperature gives the following reconstructions: c(2x8), (2x4), (2x1), (2x2), and c(4x4). In situ …
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide surfaces, many of which undergo large reconstructions, and may be governed by the presence of Oxygen vacancy defects. Calculated surface charge densities are presented for low-index surfaces of TiO$_2$, and the relation of these results to experimental STM images is discussed. Atomic resolution images at these surfaces tend to be produced at positive bias, …
We combine experimental observations by scanning tunneling microscopy (STM) and density functional theory (DFT) to reveal the most stable edge structures of graphene on Ni(111) as well as the role of stacking-driven activation and suppression of edge reconstruction. Depending on the position of the outermost carbon atoms relative to hollow and on-top Ni sites, zigzag edges have very different energies. Triangular graphene nanoislands are exclusively bound by the more stable zigzag hollow edges. In hexagonal nanoislands, which are constrained by geometry to alternate zigzag hollow and zigzag to…
High-quality and impurity-free magnetite surfaces with (sqrt2xsqrt2)R45o reconstruction have been obtained for the Fe3O4(001) epitaxial films deposited on Fe(001). Based on atomically resolved STM images for both negative and positive sample polarity and Density Functional Theory calculations, a model of the magnetite (001) surface terminated with Fe ions forming dimers on the reconstructed (sqrt2xsqrt2)R45o octahedral iron layer is proposed.
We have used Ultrahigh Vacuum (UHV) Scanning tunneling microscopy (STM) to investigate the effect of thermal annealing of graphene grown by chemical vapour deposition (CVD) on a Cu(110) foil. We show that the annealing appears to induce a reconstruction of the Cu surface along the [210] direction, with a period of 1.43 nm. Such reconstructions have been ascribed to the tensile strain induced in the Cu surface by differential thermal expansion of it relative to the graphene overlayer, but we show that it is in fact a Moiré pattern due to interference between the graphene and the underlying atom…
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an unreconstructed Cu(100)+c(2x2)--Li overlayer structure. Substrate reconstruction has not been observed for Na nor for K adsorption. In order to study the specific reconstruction behavior of the Li adsorbate ab initio DFT calculations have been performed on Cu(100)+Ad, Ad = Li, Na, K systems at coverages Theta_Ad=0.25-0.5 with and without reconstruction. The calculations show that the (2x1) MR reconstru…
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the ($\bar{1}\bar{1}\bar{1}$) or $(000\bar{1}$) face, depending on the polytype), the onset of graphene growth is intertwined with the formation of several competing surface phases, among them a (3$\times$3) precursor phase suspected to hinder the onset of controlled, near-equilibrium growth of graphene. Despite more than two decades of research, the precise atomic structure of this phase is still unclear. We present a new model of the (3$\times$3)-Si…
We present the growth morphology, the long range ordering, and the evolution of the valence band electronic states of ultra-thin films of copper phthalocyanine (CuPc) deposited on the Au(110)-(1x2) reconstructed surface, as a function of the organic molecule coverage. The Low Energy Electron Diffraction (LEED) patterns present a (5x3) reconstruction from the early adsorption stages. High-Resolution UV photoelectron spectroscopy (HR-UPS) data show the disappearance of the Au surface states related to the (1x2) reconstruction, and the presence of new electronic features related to the molecule-s…
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions. Using the evolutionary prediction method USPEX, we found stable reconstructions of the (11) surface. Two stable reconstructions, RuO4-(2x1) and RuO2-(1x1), were found, and the surface phase diagram was determined. The new RuO4-(2x1) reconstruction is stable in a wide range of environmental conditions, its simulated STM image perfectly matches experimental data, …
Over the last two decades, scanning tunnelling microscopy (STM) has become one of the most important ways to investigate the structure of crystal surfaces. STM has helped achieve remarkable successes in surface science such as finding the atomic structure of Si(111) and Si(001). For high-index Si surfaces the information about the local density of states obtained by scanning does not translate directly into knowledge about the positions of atoms at the surface. A commonly accepted strategy for identifying the atomic structure is to propose several possible models and analyze their correspondin…
The Si(001) surface subjected to different treatments in ultrahigh vacuum molecular beam epitaxy chamber for SiO$_2$ film decomposition has been in situ investigated by reflected high energy electron diffraction (RHEED) and high resolution scanning tunnelling microscopy (STM). A transition between (2 x 1) and (4 x 4) RHEED patterns was observed. The (4 x 4) pattern arose at T <~600C during sample posttreatment cooling. The reconstruction was observed to be reversible. The c(8 x 8) structure was revealed by STM at room temperature on the same samples. The (4 x 4) patterns have been evidenced to…
In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and sorting good structural candidates for further electronic structure calculations and comparison with scanning tunnelling microscope (STM) images. We illustrate the method for the case of Si(105), and build a database of structures that includes the previously found low-energy models, as well as a number of novel configurations.
The interplay between interlayer van der Waals interaction and intralayer lattice distortion can lead to structural reconstruction in slightly twisted bilayer graphene (TBG) with the twist angle being smaller than a characteristic angle θc. Experimentally, the θc is demonstrated to be very close to the magic angle (θ ~ 1.05°). In this work, we address the transition between reconstructed and unreconstructed structures of the TBG across the magic angle by using scanning tunnelling microscopy (STM). Our experiment demonstrates that both the two structures are stable in the TBG around the magic a…
We studied dynamics of Au (001) surface in situ in 0.1 M HClO4 electrolyte solution using both coherent x-ray scattering and scanning tunneling microscopy (STM). The surface of Au (001) is known to reconstruct at cathodic potentials; the reconstruction lifts at anodic potentials. In our in-situ STM experiments, the measurements focus on time-dependent progressions of surface morphology during slow potential sweep. In our in-situ coherent x-ray scattering measurements, we demonstrate that the equilibrium surface dynamics are directly measurable and the measured dynamics are consistent with morp…
We present an investigation of the atomic and electronic structure of graphene monolayer islands on the 6H-SiC(000-1)(3x3) (SiC(3x3)) surface reconstruction using scanning tunneling microscopy (STM) and spectroscopy (STS). The orientation of the graphene lattice changes from one island to the other. In the STM images, this rotational disorder gives rise to various superlattices with periods in the nm range. We show that those superlattices are moiré patterns (MPs) and we correlate their apparent height with the stacking at the graphene/SiC(3x3) interface. The contrast of the MP in STM images c…
The formation of a novel surface reconstruction upon Co deposition on freshly cleaved Ge(111)2x1 surfaces is studied by means of scanning tunneling microscopy (STM) at low temperature. The deposited Co atoms are immobile at substrate temperatures of 4.5K, while they can diffuse along the upper pi-bonded chains at a temperature of 80K and higher. This mobility results in accumulation of Co atoms at atomic steps, at domain boundaries as well as on atomically flat Ge terraces at, e.g., vacancies or adatoms, where reconstructed Co/Ge intermixing layers are formed. Voltage dependent STM images reve…
We employ room-temperature ultrahigh vacuum scanning tunneling microscopy (UHV STM) and {\em ab-initio} calculations to study graphene flakes that were adsorbed onto the Si(111)$-$7$\times$7 surface. The characteristic 7$\times$7 reconstruction of this semiconductor substrate can be resolved through graphene at all scanning biases, thus indicating that the atomistic configuration of the semiconducting substrate is not altered upon graphene adsorption. Large-scale {\em ab-initio} calculations confirm these experimental observations and point to a lack of chemical bonding among interfacial graph…
Pre-growth preparation of the Si(001) clean surface is a key process for Ge/Si UHV MBE. It usually includes pre-cleaning by liquid etchants, thermal pretreatment in UHV and removal of SiO2 or a different protective coat prior to MBE. Chemical pre-cleaning usually results in formation of the thin SiO2 film or the surface passivated by H. Depending on chemical pretreatment different purification processes are applied to prepare the clean surface in UHV. A structure of the Si(001) surface which may affect MBE was studied by STM and RHEED. Experiments were carried out in UHV using the Riber SSC2 i…
The one-dimensional reconstruction of Au/Ge(001) was investigated by means of autocorrelation functions from surface x-ray diffraction (SXRD) and scanning tunneling microscopy (STM). Interatomic distances found in the SXRD-Patterson map are substantiated by results from STM. The Au coverage, recently determined to be 3/4 of a monolayer of gold, together with SXRD leads to three non-equivalent positions for Au within the c(8x2) unit cell. Combined with structural information from STM topography and line profiling, two building blocks are identified: Au-Ge hetero-dimers within the top wire archi…
The universal building block which is an essential part of all atomic structures on (1 1 0) silicon and germanium surfaces and their vicinals is proposed from first-principles calculations and a comparison of results with available experimental data. The atomic models for the (1 1 0)-(16x2), (1 1 0)-c(8x10), (1 1 0)-(5x8) and (17 15 1)-(2x1) surface reconstructions are developed on the basis of the building block structure. The models exhibit very low surface energies and excellent agreements with bias-dependent scanning tunneling microscopy (STM) images. It is shown experimentally using STM t…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These processes are studied by analyzing electronic freedom and compared with STM experiments. The discussion presents the stability mechanism of the experimentally observed mode, the $(111)$-$(2 x 1)$ mode, beyond the traditional approach with surface energy. Moreover, in several results, the cleavage path is bent into the experimentally observed planes, owing to the rel…
An atomic-scale study utilizing scanning tunneling microscopy (STM) in ultrahigh vacuum (UHV) is performed on large single crystalline graphene grains synthesized on Cu foil by a chemical vapor deposition (CVD) method. After thermal annealing, we observe the presence of periodic surface depressions (stripe patterns) that exhibit long-range order formed in the area of Cu covered by graphene. We suggest that the observed stripe pattern is a Cu surface reconstruction formed by partial dislocations (which appeared to be stair-rod-like) resulting from the strain induced by the graphene overlayer. I…
We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For AlSb(001), the predictions are in excellent agreement with experimentally observed reconstructions. For GaSb(001), we show that previously proposed model accounts for the experimentally observed reconstructions under Ga-rich growth conditions, but fails to explain the experimental observations under Sb-rich conditions. We propose a new model that has a substantia…
The many surface reconstructions of (110)-oriented lanthanum--strontium manganite (La$_{0.8}$Sr$_{0.2}$MnO$_3$, LSMO) were followed as a function of the oxygen chemical potential ($μ_\text{O}$) and the surface cation composition. Decreasing $μ_\text{O}$ causes Mn to migrate across the surface, enforcing phase separation into A-site-rich areas and a variety of composition-related, structurally diverse B-site-rich reconstructions. The composition of these phase-separated structures was quantified with scanning tunneling microscopy (STM), and these results were used to build a 2D phase diagram of…
By combining angle-resolved photoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), piezoresponse force microscopy (PFM) and first-principles calculations, we have studied the low-energy band structure, atomic structure and charge polarization on the surface of a topological semimetal candidate TaNiTe5. Dirac-like surface states were observed on the (010) surface by ARPES, consistent with the first-principles calculations. On the other hand, PFM reveals a switchable ferroelectric-like polarization on the same surface. We propose that the noncentrosymmetric surface reconstructi…
We report the results of the Ni-based bulk metallic glass structural evolution and crystallization behavior in situ investigation. The X-ray diffraction (XRD), transmission electron microscopy (TEM), nano-beam diffraction (NBD), differential scanning calorimetry (DSC), radial distribution function (RDF) and scanning probe microscopy/spectroscopy (STM/STS) techniques were applied to analyze the structure and electronic properties of Ni63.5Nb36.5 glasses before and after crystallization. It was proved that partial surface crystallization of Ni63.5Nb36.5 can occur at the temperature lower than fo…
We have studied the surface of pure and oxidized Pt$_3$Zr(0001) by scanning tunneling microscopy (STM), Auger electron microscopy, and density functional theory (DFT). The well-annealed alloy surface shows perfect long-range chemical order. Occasional domain boundaries are probably caused by nonstoichiometry. Pt$_3$Zr exhibits ABAC stacking along [0001]; only the A-terminated surfaces are seen by STM, in agreement with DFT results showing a lower surface energy for the A termination. DFT further predicts a stronger inward relaxation of the surface Zr than for Pt, in spite of the larger atomic …
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing afterwards in a detailed description of the atomic structure, electronic properties and, simulated STM images of the most stable model predicted by our calculations. This structure is in very good agreement with that recently proposed from X-ray diffraction measurements by Robinson et al. [Phys. Rev. Lett. 88, (2002) 096194].
Universität Würzburg（维尔茨堡大学）；Würzburg-Dresden Cluster of Excellence ctd.qmat（维尔茨堡-德累斯顿卓越集群 ctd.qmat）；Istituto Officina dei Materiali, CNR-IOM（意大利国家研究委员会材料研究所）
