The inelastic electron tunneling spectroscopy of edge-modified graphene nanoribbon-based molecular devices

The inelastic electron tunneling spectroscopy(IETS) of four edge-modified finite-size grapheme nanoribbon(GNR)-based molecular devices has been studied by using the density functional theory and Green's function method. The effects of atomic structures and connection types on inelastic transport properties of the junctions have been studied. The IETS is sensitive to the electrode connection types and modification types. Comparing with the pure hydrogen edge passivation systems, we conclude that the IETS for the lower energy region increases obviously when using donor–acceptor functional groups as the edge modification types of the central scattering area. When using donor–acceptor as the electrode connection groups, the intensity of IETS increases several orders of magnitude than that of the pure ones. The effects of temperature on the inelastic electron tunneling spectroscopy also have been discussed. The IETS curves show significant fine structures at lower temperatures. With the increasing of temperature, peak broadening covers many fine structures of the IETS curves.The changes of IETS in the low-frequency region are caused by the introduction of the donor–acceptor groups and the population distribution of thermal particles. The effect of Fermi distribution on the tunneling current is persistent.     

Rectification in substituted atomic wires: a theoretical insight

Recently, there have been discussions that the giant diode property found experimentally in diblock molecular junctions could be enhanced by the many-body electron correlation effect beyond the mean field theory. In addition, the effect of electron-phonon scattering on an electric current through the diode molecule, measured by inelastic tunneling spectroscopy (IETS), was found to be symmetric with respect to the voltage sign change even though the current is asymmetric. The reason for this behavior is a matter of speculation. In order to clarify whether or not this feature is limited to organic molecules in the off-resonant tunneling region, we discuss the current asymmetry effect on IETS in the resonant region. We introduced heterogeneous atoms into an atomic wire and found that IETS becomes asymmetric in this substituted atomic wire case. Our conclusion gives the other example of intrinsic differences between organic molecules and metallic wires. While the contribution of electron-phonon scattering to IETS is not affected by the current asymmetry in the former case, it is affected in the latter case. The importance of the contribution of the electron-hole excitation to phonon damping in bringing about the current asymmetry effect in IETS in the latter case is discussed.     

Inelastic electron tunneling spectroscopy of a single nuclear spin

Detection of a single nuclear spin constitutes an outstanding problem in different fields of physics such as quantum computing or magnetic imaging. Here we show that the energy levels of a single nuclear spin can be measured by means of inelastic electron tunneling spectroscopy (IETS). We consider two different systems, a magnetic adatom probed with scanning tunneling microscopy and a single Bi dopant in a silicon nanotransistor. We find that the hyperfine coupling opens new transport channels which can be resolved at experimentally accessible temperatures. Our simulations evince that IETS yields information about the occupations of the nuclear spin states, paving the way towards transport-detected single nuclear spin resonance.     

Inelastic electron tunneling spectroscopy: Intensity as a function of surface coverage

Inelastic election tunneling spectroscopy (IETS) is a sensitive technique for obtaining vibrational spectra of molecules adsorbed on an oxide surface and incorporated into a metal-oxide-metal tunnel junction. IETS energy data are used routinely. However, IETS intensities contain additional information which, for theoretical and experimental reasons, has not been used systematically. This paper examines the variation of IETS intensity with surface coverage of dopant molecules in the junction, a relationship of practical and theoretical importance. IET spectra are taken using standard experimental techniques and a liquid doping technique which allows the surface coverage to be determined independently. From an analysis of a large number of modes of benzoic acid on alumina, it is found that IETS intensity, defined in the usual way as the normalized change in conductance, $\text{Δ σ}\text{σ}$, is a nonlinear function of surface coverage. A physical model is presented which attributes this behavior to a difference in elastic tunneling conductances through empty or filled regions of the dopant layer in a junction with a fraction of a monolayer coverage. In addition, the liquid and vapor doping techniques in common use in IETS are discussed in terms of statistical mechanics and are shown to be manifestations of the same basic phenomenon.     

Inelastic electron tunneling spectroscopy of an alkanethiol self-assembled monolayer using scanning tunneling microscopy

We report inelastic electron tunneling spectroscopy (IETS) of a C8 alkanethiol self-assembled monolayer using a scanning tunneling microscope (STM). High-resolution STM IETS spectra show clear features of the C-H bending and C-C stretching modes in addition to the C-H stretching mode, which enables a precise comparison with previously reported vibrational spectroscopy, especially electron energy loss spectroscopy data. Intensity variation of vibrational peaks with tip position is discussed with the STM IETS detection mechanism.     

Excitation of molecules in inelastic electron tunneling spectroscopy

Inelastic Electron Tunneling Spectroscopy (IETS) is used for the investigation of vibronic and electronic excitations of molecules deposited as interlayers in aluminum/ alumina/lead tunneling junctions. In this review the method itself is briefly discussed. As examples, investigations by IETS on sublimated merocyanine and phthalocyanine dye molecules are reviewed. Then further doping techniques developed by Jaklevic and Gaerttner and applications of IETS to problems in the physics of interfaces are discussed.     

A tabular review of tunneling spectroscopy

A tabular review of inelastic electron tunneling spectroscopy (IETS) for the period 1968 to September, 1982 with 283 references is presented. The present work is intended to serve as a general guide for locating papers concerning the principal topics encountered in tunneling spectroscopy.     

The dependence of inelastic electron tunneling on junction roughness

We have made a series of Al-Al₂O₃-benzoic acid-Pb inelastic electron tunneling spectroscopy (IETS) junctions on substrates roughened by varying thicknesses of CaF₂. The vibrational peaks due to the molecular monolayer of benzoic acid disappear as the substrates are made rougher. We speculate on the cause of this disappearance.     

Simulations of inelastic electron tunneling spectroscopy of semifluorinated hexadecanethiol junctions

The inelastic electron tunneling spectroscopy (IETS) of semifluorinated hexadecanethiol junctions is theoretically studied. The numerical results show that the C-F vibration modes of semifluorinated alkanethiol series can not be detected, and the C-H stretching mode in IETS is related to the CH₂ vibration. It is demonstrated that the Raman modes are preferred over IR modes in IETS, which is in good agreement with the experimental measurements presented by Beebe et al. [Nano Lett., 2007, 7(5): 1364].      

Origin of discrepancies in inelastic electron tunneling spectra of molecular junctions

We report inelastic electron tunneling spectroscopy (IETS) of multilayer molecular junctions with and without incorporated metal nanoparticles. The incorporation of metal nanoparticles into our devices leads to enhanced IET intensity and a modified line shape for some vibrational modes. The enhancement and line-shape modification are both the result of a low lying hybrid metal nanoparticle-molecule electronic level. These observations explain the apparent discrepancy between earlier IETS measurements of alkane thiolate junctions by Kushmerick et al. [Nano Lett. 4, 639 (2004)] and Wang et al. [Nano Lett. 4, 643 (2004)].     

Quantum tunneling of a vortex between two pinning potentials

A vortex can tunnel between two pinning potentials in an atomic Bose-Einstein condensate on a time scale of the order of 1s under typical experimental conditions. This makes it possible to detect the tunneling experimentally. We calculate the tunneling rate by phenomenologically treating vortices as charged particles moving in an inhomogeneous magnetic field. The obtained results are in close agreement with numerical simulations based on the stochastic c-field theory.     

Contrast reversal and shape changes of atomic adsorbates measured with scanning tunneling microscopy

Systematic, quantitative comparisons between scanning tunneling microscopy (STM) experiments and first principles simulations of O(2 x 2)/Ru(0001) have been performed. The shape of the atomic adsorbates in the images depends strongly on the tunneling resistance and changes reversibly from circular (high resistance) to triangular (low resistance). In addition, after adsorption of oxygen on the STM tip we observe a contrast reversal on the surface, confirmed by extensive numerical simulations.     

两分量Bose-Einstein凝聚体的非线性Ramsey干涉

以非线性Rosen-Zener隧穿理论为基础,用两分量Bose-Einstein凝聚体设计了非线性Ramsey干涉计.通过数值模拟实验在时间域上观察到了丰富的Ramsey干涉图样,凝聚体中原子间重要的非线性相互作用导致这些干涉图样明显不同于线性Ramsey干涉时的正弦型条纹.通过进一步对干涉图样作Fourier分析,发现干涉图样的基频能够精确反映系统的非线性和不对称性特征,从而为测量原子的相关性质提供了理论依据. 关键词： Bose-Einstein凝聚 非线性Ramsey干涉 Rosen-Zener隧穿     

Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110)

The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy exhibits a nonsymmetric rebonded atomic configuration with a charge transfer level 0.75+/-0.1 eV above the valence band maximum. The scanning tunneling microscopy (STM) images show only a time average of two degenerate geometries, due to a thermal flip motion between the mirror configurations. This leads to an apparently symmetric STM image, although the ground state atomic structure is nonsymmetric.     

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.     

Electronic structure of MgO-supported Au clusters: quantum dots probed by scanning tunneling microscopy

We investigate via density functional theory (DFT) the appearance of small MgO-supported gold clusters with 8 to 20 atoms in a scanning tunneling microscope (STM) experiment. Comparison of simulations of ultrathin films on a metal support with a bulk MgO leads to similar results for the cluster properties relevant for STM. Simulated STM pictures show the delocalized states of the cluster rather than the atomic structure. This finding is due to the presence of s- derived delocalized states of the cluster near the Fermi energy. The properties of theses states can be understood from a jellium model for monovalent gold.     

Atomic-scale spin spiral with a unique rotational sense: Mn monolayer on W(001)

Using spin-polarized scanning tunneling microscopy we show that the magnetic order of 1 monolayer Mn on W(001) is a spin spiral propagating along 110 crystallographic directions. The spiral arises on the atomic scale with a period of about 2.2 nm, equivalent to only 10 atomic rows. Ab initio calculations identify the spin spiral as a left-handed cycloid stabilized by the Dzyaloshinskii-Moriya interaction, imposed by spin-orbit coupling, in the presence of softened ferromagnetic exchange coupling. Monte Carlo simulations explain the formation of a nanoscale labyrinth pattern, originating from the coexistence of the two possible rotational domains, that is intrinsic to the system.     

Theory of Tunneling Magnetoresistance

Rigorous theory of the tunneling magnetoresistance (TMR) based on the real-space Kubo formula and fully realistic tight-binding bands fitted to an ab initio band structure is described. It is first applied to calculate the TMR of two Co electrodes separated by a vacuum gap. The calculated TMR ratio reaches , 65% in the tunneling regime but can be as high as 280% in the metallic regime when the vacuum gap is of the order of the Co interatomic distance (abrupt domain wall). It is also shown that the spin polarization P of the tunneling current is negative in the metallic regime but becomes positive P , 35% in the tunneling regime. Calculation of the tunneling magnetoresistance of an epitaxial Fe/MgO/Fe(001) junction is also described. The calculated optimistic TMR ratio is in excess of 1000% for an MgO barrier of , 20 atomic planes and the spin polarization of the tunneling current is positive for all MgO thicknesses. It is also found that spin-dependent tunneling in an Fe/MgO/Fe(001) junction is not entirely determined by states at the o point ( k =0) even for MgO thicknesses as large as , 20 atomic planes. Finally, it is demonstrated that the TMR ratio calculated from the Kubo formula remains nonzero when one of the Co electrodes is covered with a copper layer. It is shown that non-zero TMR is due to quantum well states in the Cu layer which do not participate in transport. Since these only occur in the down-spin channel, their loss from transport creates a spin asymmetry of electrons tunneling from a Cu interlayer, i.e. non-zero TMR. Numerical modeling is used to show that diffuse scattering from a random distribution of impurities in the barrier may cause quantum well states to evolve into propagating states, in which case the spin asymmetry of the nonmagnetic layer is lost and with it the TMR.     

Ab initio study of surface electronic structure of phosphorus donor impurity on Ge(111)-(2×1) surface

We present the results of numerical modeling of the electronic properties of the Ge(111)-(2 × 1) surface in the vicinity of a P donor impurity atom near the surface. We have shown that, in spite of well-established bulk donor impurity energy level position at the very bottom of the conduction band, the surface donor impurity might produce an energy level below the Fermi energy, depending on impurity atom local environment. It has been demonstrated that the impurity located in subsurface atomic layers is visible in scanning tunneling microscopy experiment. The quasi-one-dimensional character of the impurity image observed in scanning tunneling microscopy experiments is confirmed by our computer simulations.     

Atom-by-atom extraction using the scanning tunneling microscope tip-cluster interaction

We investigate the atomistic details of a single atom-extraction process realized by using the scanning tunneling microscope tip-cluster interaction on a Ag(111) surface at 6 K. Single atoms are extracted from a silver cluster one atom at a time using small tunneling biases less than 35 mV. Combined total energy calculations and molecular dynamics simulations show a lowering of the atom-extraction barrier upon approaching the tip to the cluster. Thus, a mere tuning of the proximity between the tip and the cluster governs the extraction process. The atomic precision and reproducibility of this procedure are demonstrated by repeatedly extracting single atoms from a silver cluster on an atom-by-atom basis.