Formation and local electronic structure of Ge clusters on Si（111）-7×7 surfaces

We report the formation and local electronic structure of Ge clusters on the Si(111)-7$\times $7 surface studied by using variable temperature scanning tunnelling microscopy (VT-STM) and low-temperature scanning tunnelling spectroscopy (STS). Atom-resolved STM images reveal that the Ge atoms are prone to forming clusters with 1.0~nm in diameter for coverage up to 0.12~ML. Such Ge clusters preferentially nucleate at the centre of the faulted-half unit cells, leading to the `dark sites' of Si centre adatoms from the surrounding three unfaulted-half unit cells in filled-state images. Bias-dependent STM images show the charge transfer from the neighbouring Si adatoms to Ge clusters. Low-temperature STS of the Ge clusters reveals that there is a band gap on the Ge cluster and the large voltage threshold is about 0.9~V.     

Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4＇-Biphenyldithiol Molecular Junctions

A first-principles computational method is developed to study the inelastic electron tunnelling spectroscopy （IETS） of 4,4＇-biphenyldithiol molecular junction with three different contact structures between the molecule and electrodes in the nonresonant regime. The obtained distinct IETS can be used to resolve the geometrical structure of the molecular junction. The computational results demonstrate that the IETS has certain selection rule for vibrational modes, where the longitudinal modes with the same direction as the tunnelling current have greatest contribution to the IETS. The thermal effect on the IETS is also displayed.     

The non-destructive threshold of the graphite surface by STM in the ultra-fast pulse mode

In this paper single ultra-fast voltage pulses are introduced to the Pt/Ir tip of a scanning tunnelling microscope (STM), and the non-destructive threshold of the graphite surface is studied systematically in a wide range of pulse durations (from 10$^{4}$ to 8\,ns). Considering the waveform distortion of the pulses at the tunnelling region, this paper gives the corrected threshold curve of pulse amplitude depending on pulse duration. A new explanation of threshold power has been suggested and fits the experimental results well.     

Mechanical model study of relationship of molecular configuration and multiphase in liquid crystal materials

A mechanical model of liquid crystals (LCs) is applied to study the polymorphism of homologous series of terphenyl compounds. With a semi-experimental molecular orbit method, we calculate the moment of inertia which represents the rotation state to describe the phase transition temperature obtained from experimental data. We propose a novel explanation of the phase sequence or polymorphism of LC materials using the two key parameters, the moment of inertia and critical rotational velocity. The effect of molecular polarity on the appearance of liquid crystalline is also discussed.     

Scanning tunnelling microscope studies of growth of RuO2（110） thin layer on Ru（0001）

This paper reports that the growth of RuO_x(110) thin layer growth on Ru(0001) has been investigated by means of scanning tunnelling microscope (STM). The STM images showed a domain structure with three rotational domains of RuO_x(110) rotated by an angle of 120℃. The as-grown RuO_x(110) thin layer is expanded from the bulk-truncated RuO_x(110) due to the large mismatch between RuO_x(110) and the Ru(0001) substrate. The results also indicate that growth of RuO_x(110) thin layer on the Ru(0001) substrate by oxidation tends first to formation of the Ru-O (oxygen) chains in the [001] direction of RuO_x(110).     

Large-Area Self-Assembly of Rubrene on Au（111） Surface

Large-area self-assembly of rubrene has been fabricated on Au（111） surface and studied by scanning tunnelling microscopy. The rubrene monolayer on A u（111） surface is characterized by well-ordered row-like structures similar to the a-b plane of rubrene single crystal. However, the directions of the neighboured molecular rows are opposite to each other. In a two-layer film of rubrene on Au（111） surface, the arrangements of the top molecular rows are determined by the underneath rows, suggesting an orthorhombic crystal structure with a = 1.26 nm, b = 4.36 nm, c = 0.17nm for multilayer ofrubrene on Au（111）.     

Investigation of gate current in nano-scale MOSFETs by Monte Carlo solution of quantum Boltzmann equation

This paper investigates gate current through ultra-thin gate oxide of nano-scale metal oxide semiconductor field effect transistors (MOSFETs), using two-dimensional (2D) full-band self-consistent ensemble Monte Carlo method based on solving quantum Boltzmann equation. Direct tunnelling, Fowler--Nordheim tunnelling and thermionic emission currents have been taken into account for the calculation of total gate current. The 2D effect on the gate current is investigated by including the details of the energy distribution for electron tunnelling through the barrier. In order to investigate the properties of nano scale MOSFETs, it is necessary to simulate gate tunnelling current in 2D including non-equilibrium transport.     

Structural and Magnetic Properties of Ultrathin Fe Films on Pt（O01） Surface

Magnetic anisotropy evolution of ultrathin Fe films grown on Pt(001)single-crystal surface is investigated by UHV in situ surface magneto-optical Kerr effect (SMOKE)measurement.After annealing at～600K，the magnetic anisotropy of Fe film switches from in-plane to perpendicular at low coverage,leading to a spin reorientation transiton (SRT).Meanwhile,in the range of 3-4 monolayer (ML) thickness,the coercivity of the Fe polar hysteresis loop decreases dramatically.Further scanning tunnelling microscopy (STM) and low energy electron diffraction (LEED) investigation correlates the magnetic properties with the film structures.We attribute this SRT to the formation of Fe-Pt ordered alloy.     

Stereodynamics and Rovibrational Effect for H＋NH3 →H2＋NH2 Reaction

We employ the semirigid vibrating rotor target (SVRT) model to study the influence of rotational and vibrational excitation of the reagent on reactivity for the reaction H NH3. The excitation of the pseudo H-NH2 stretching vibration of the SVRT model gives significant enhancement of reaction probability. Detailed study of the influence of initial rotational states on reaction probability shows strong steric effect. The steric effect of polyatomic reactions, treated by the SVRT model, is more complex and richer than theoretical calculations involving linear molecular models.     

Imprints of molecular orbitals using photoelectron angular distribution by strong laser pulses of circular polarization

We theoretically investigate the strong-field ionization of H+2 molecules in four different electronic states by calculating photoelectron angular distributions in circularly polarized fields. We find that the structure of photoelectron angular distribution depends on the molecular orbital as well as the energy of the photoelectron. The location of main lobes changes with the symmetric property of the molecular orbital. Generally, for molecules with bonding electronic states, the photoelectron's angular distribution shows a rotation of π/2 with respect to the molecular axis, while for molecules with antibonding electronic states, no rotation occurs. We use an interference scenario to interpret these phenomena. We also find that, due to the interference effect, a new pair of jets appears in the waist of the main lobes, and the main lobes or jets of the photoelectron's angular distribution are split into two parts if the photoelectron energy is sufficiently high.     

Mode excitation induced by the scanning tunnelling microscope

The scanning tunnelling microscope (STM) can induce molecular vibrations. This is detected by changes in the tunnelling conductance as the bias voltage matches a vibrational excitation threshold. Vibrational spectroscopy is available for a unique molecule. Nevertheless, the experimental results present several challenges: few modes are detected, certain symmetries are dominant, and site and conformation properties affect the detection. Despite these difficulties, this technique is proving to be of the uttermost importance in the analysis of molecular adsorbates and in their manipulation. We present a general theory that can predict the outcome of STM induced vibrational spectroscopy. The above challenges are analysed and quantitative results are then shown. PACS 68.37.Ef; 63.22.+m; 68.35.Ja; 34.50.Ez     

Rectification behaviour of molecular layers on Si(111)

Reproducible and strong diode-like behaviour is observed for molecular films of 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) on n-type Si(111)- 7×7 surfaces studied by scanning tunnelling microscopy (STM) and spectroscopy (STS) at 77 K. The mechanism behind the rectification is likely to be related to the electron distribution at the molecule-silicon interface. We suggest that the adsorption of the molecular layer profoundly modifies the electronic structure of the Si(111)- 7×7 surface.     

Scanning tunnelling microscopy imaging and modification of hydrogen-passivated Ge(100) surfaces

Scanning tunnelling microscopy (STM) study and modification of hydrogen (H)-passivated Ge(100) surfaces have been investigated. Thermal oxidation procedures were used to minimise surface roughness. Ge samples were passivated in HF solution after thermal oxidation. STM and atomic force microscope (AFM) imaging showed that, using HF etching after thermal oxidation, we can obtain a natural H-passivatedtopographically and chemically flat Ge(100) surface. The root-mean-square (rms) roughness ofa H-passivatedGe(100) surface measured both by STM and AFM is less than 2 ?. Electric properties of H-passivatedGe(100) surfaces were studied by scanning tunnelling spectroscopy (STS) in nitrogen ambient. STS showed that the H-passivated Ge surfaces were not pinned. Modification on H-passivated Ge(100) surfaces was carried out using STM by applying an electric voltage between the sample and tip in air. Modified features were characterised by STM and AFM imaging. On the H-passivated Ge(100) surfaces, stable, low-voltage, nanometer-scale modified features can be produced.     

InAs/GaAs(0 0 1) wetting layer formation observed in situ by concurrent MBE and STM

The growth of InAs on GaAs(0 0 1) has attracted great interest and investigation over the past few decades primarily due to the opto-electronic properties of the self-assembled quantum dot (QD) arrays formed. Scanning tunnelling microscopy (STM) has been extensively employed to investigate the complicated and spontaneous mechanism of QD growth via molecular beam epitaxy (MBE). In order to access surface dynamics, MBE and STM must be performed concurrently. The system herein combines MBE functionality into an STM instrument in order to investigate wetting layer formation dynamically. The GaAs(0 0 1)-(2 × 4) starting surface undergoes 2D island growth, reconstruction change-induced roughness and re-entrant 3D island formation prior to the Stranski-Krastanow transition point.     

Morphology of pentacene films deposited on Cu(1 1 9) vicinal surface

We investigate the morphology of a pentacene (C₂₂H₁₄) film adsorbed on the Cu(1 1 9) vicinal surface by scanning tunnelling microscopy (STM). Thermal treatment of a thick film of molecules generates a long-range ordered structure. Series of molecular rows are alternated with areas where the molecules assume two equivalent orientations. STM data analysis suggests that the ordered structure can be described by a rippled morphology. The behaviour of the film at different annealing temperatures suggests a possible explanation of the film structure as due to an adsorbate-induced modification of the substrate.     

Degenerate electronic structure of reconstructed MnSi(1.7) nanowires on Si(001)

Higher manganese silicide nanowires have been grown on the Si(001)-2 × 1 surface by the pre-growth of Bi nanolines. Scanning tunnelling microscope (STM) observations show that the nanowire has a linear surface reconstruction with a periodicity of 0.56 nm, and we propose a reconstruction on their surface to reduce the density of dangling bonds, which forms linear structures matching the dimensions from STM. Scanning tunnelling spectroscopy (STS) data agree with previous calculation results and reveal that the nanowires are degenerate semiconductors, with potential application for spintronics.     

Room and high-temperature scanning tunnelling microscopy and spectroscopy (HT-STM/STS) investigations of surface nanomodifications created on the TiO2(1 1 0) surface

High-temperature scanning tunnelling microscopy, scanning tunnelling spectroscopy and current imaging tunnelling spectroscopy (HT-STM/STS/CITS) were used to study the topographic and electronic structures changes due to surface modifications of the TiO₂(1 1 0) surface caused by the STM tip. In situ high-temperature STM results showed that the created modifications were stable even at elevated temperatures. The STS/CITS results showed the presence of energy gap below the Fermi level on the untreated regions. The disappearance of energy gap below the Fermi level on the modifications created by the tip was observed. It is assumed that the presence of the tip can change the chemical stoichiometry of the surface from TiO_2−x towards Ti₂O₃.     

Reversible switching of single tin phthalocyanine molecules on the InAs(111)A surface

Individual tin phthalocyanine (SnPc) molecules adsorbed on the InAs(111)A surface were studied by low-temperature scanning tunnelling microscopy (STM) at 5?K. Consistently with the nonplanar molecular structure, SnPc adopts two in-plane adsorption geometries with the centre Sn atom either above (SnPc(up)) or below (SnPc(down)) the molecular plane. Depending on the current and bias applied to the tunnel junction, the molecule can be reversibly switched between the two conformations, implying a controlled transfer of the Sn atom through the molecular plane. The SnPc(down) conformer is characterized by an enhanced surface bonding as compared to the SnPc(up) conformer. SnPc(up) molecules can be repositioned by the STM tip by means of lateral manipulation, whereas this is not feasible for SnPc(down) molecules. The reversible switching process thus enables one to either laterally move the molecule or anchor it to the semiconductor surface.     

The adsorption of iron phthalocyanine on graphite: A scanning tunnelling microscopy study

Different adsorption phases of iron phthalocyanine (FePc) on highly oriented pyrolitic graphite (HOPG) have been characterized by scanning tunnelling microscopy (STM). Evaporation of FePc onto the graphite (0 0 0 1) surface, kept at room temperature, results in the formation of three-dimensional molecular islands.After annealing to 400 °C different two-dimensional features are identified, depending on the initial coverage. At low doses, domains with well defined boundaries have been observed, within which molecules tend to organise in chains. At higher coverage, islands exhibiting well-ordered densely-packed square or hexagonal molecular arrangement have been resolved. For the adsorption structures corresponding to one monolayer islands our results show that the molecules adsorb with the molecular plane parallel to the surface. The high resolution STM images allow us to resolve the orientation of single molecules and subsequently we suggest that the molecular monolayer is stabilized by van der Waals interactions. The characterization of the observed Moiré contrast and a comparison with other similar systems underlines the importance of the central metal in the molecule-molecule and molecule-substrate interactions, which govern the molecular adsorption geometry.     

Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides

We have used scanning tunnelling microscopes (STMs) operating at liquid helium and liquid nitrogen temperatures to image the charge-density waves (CDWs) in transition metal chalcogenides. The layer structure dichalcogenides TaSe₂, TaS₂, NbSe₂, VSe₂, TiSe₂ and TiS₂ have been studied including representative polytype phases such as 1T, 2H and 4Hb. Experimental results are presented for the complete range of CDW amplitudes and structures observed in these materials. In most cases both the CDW and the surface atomic structure have been simultaneously imaged. Results on the trichalcogenide NbSe₃ are also included.

The formation of the CDW along with the associated periodic lattice distortion gaps the Fermi surface (FS) and modifies the local density-of-states (LDOS) detected by the tunnelling process. The tunnelling microscopes have been operated mostly in the constant current mode which maps the LDOS at the position of the tunnelling tip. The relative amplitudes and profiles of the CDW superlattice and the atomic lattice have been measured and confirm on an atomic scale the CDW structures predicted by X-ray, electron and neutron diffraction. The absolute STM deflections are larger than expected for the CDW induced modifications of the LDOS above the surface and possible enhancement mechanisms are reviewed.

In the 2H trigonal prismatic coordination phases the CDWs involve a relatively small charge transfer and the atomic structure dominates the STM images. In the 1T octahedral coordination phases the charge transfer is large and the CDW structure dominates the STM image with an anomalously large enhancement of the STM profile. Systematic comparison of the STM profiles with band structure and FS information is included.

In the case of the 4Hb mixed coordination phases at the lowest temperatures two nearly independent CDWs form in alternate sandwiches. STM studies on 4Hb crystals with both octahedral and trigonal prismatic surface sandwiches have been carried out. The STM scans detect the relative strengths of the two CDWs as well as the interactions between the two types of CDW structure.

The STM scans are also able to detect defects and domain structure in the CDW image. Several examples will be given demonstrating the potential of the STM to detect these local variations in LDOS on an atomic scale. In contrast to the layer structure crystals the linear chain compound NbSe₃ shows a complex surface atomic structure as well as the formation of two CDWs. The surface atomic structure is resolved in the STM scans and profiles have detected the presence of the CDW modulation at 77K and 4.2K. These results demonstrate the feasibility of detecting CDW structure in the presence of complex atomic structure and using materials where dynamical CDW effects can also be studied by STM.

The range of STM results presented here show that the STM scans are extremely sensitive to the detail of the CDW structure and its effect on the LDOS. Although much of this structure has been deduced from diffraction studies, the ability to examine the CDW structure on an atomic scale with the STM is new. The sensitivity of the STM method suggests potential applications to a wide range of electronic structures in materials.