Rectification mechanism in diblock oligomer molecular diodes

We investigated a mechanism of rectification in diblock oligomer diode molecules that have recently been synthesized and showed a pronounced asymmetry in the measured I-V spectrum. The observed rectification effect is due to the resonant nature of electron transfer in the system and the localization properties of bound state wave functions of resonant states of the tunneling electron interacting with an asymmetric molecule in an electric field. The asymmetry of the tunneling wave function is enhanced or weakened depending on the polarity of the applied bias. The conceptually new theoretical approach, the Green's function theory of sub-barrier scattering, is able to provide a physically transparent explanation of this rectification effect based on the concept of the bound state spectrum of a tunneling electron. The theory predicts the characteristic features of the I-V spectrum in qualitative agreement with experiment.     

Tip and surface determination from experiments and simulations of scanning tunneling microscopy and spectroscopy

We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave functions of the tip and sample are calculated separately on the same footing and propagated far from the surface using the vacuum Green function. This allows us to express the Bardeen matrix elements in terms of convolutions and to obtain the tunneling current at all tip positions and bias voltages in a single calculation. The efficiency of the method opens the door to real time determination of both tip and surface composition and structure, by comparing experiments to simulated images for a variety of precomputed tips. Comparison with the experimental topography and spectra of the Si111-(7 x 7) surface shows a much better agreement with Si than with W tips, implying that the metallic tip is terminated by silicon.     

One-dimensional diffusion of vacancies on Sr/Si(100)-c(2×4) surface

An Sr/Si(100)-c(2×4) surface is investigated by high-resolution scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS). The semiconductor property of this surface is confirmed by STS. The STM images of this surface shows that it is bias-voltage dependent and an atomic resolution image can be obtained at an empty state under a bias voltage of 1.5 V. Furthermore, one-dimensional (1D) diffusion of vacancies can be found in the room-temperature STM images. Sr vacancies diffuse along the valley channels, which are constructed by silicon dimers in the surface. Weak interaction between Sr and silicon dimers, low metal coverage, surface vacancy, and energy of thermal fluctuation at room temperature all contribute to this 1D diffusion.     

A study of the properties of core/shell/shell Ag/FeCo/Ag nanoparticles

The properties of heterophase core/shell/shell Ag/FeCo/Ag nanoparticles synthesized via a plasma method that are promising for biological applications are studied. As is established, the core/shell/shell Ag/FeCo/Ag nanoparticles exhibit a superparamagnetic state at room temperature that allows one to manage the hyperthermia process. The magnetic characteristics of core/shell/shell Ag/FeCo/Ag nanoparticles are interpreted by assuming partial oxidation of the surface layer of a ferromagnetic FeCo shell and formation of the antiferromagnetic Co_xFe_1–xО layer on the FeCo surface. The interaction between the surface antiferromagnetic Co_xFe_1–xО layer and the ferromagnetic FeCо shell causes the emergence of the exchange bias in Ag/FeCo/Ag nanoparticles.     

Dependence of exchange bias on core/shell relative dimension in ferromagnetic/antiferromagnetic nanoparticles

We employ a modified Metropolis Monte Carlo simulation to study the effect of bimagnetic core/shell relative dimension on exchange bias in ferromagnetic/antiferromagnetic nanoparticles. The exchange bias field is inversely proportional to the ferromagnetic shell thickness in the antiferromagnetic (core)/ferromagnetic (shell) nanoparticles, while in the nanoparticles with an opposite core/shell structure the exchange bias behavior is complex and distinguished in different ranges of the ferromagnetic core radius. The work elucidates unambiguously how the core and shell dimensions optimize the exchange bias in nanoparticles.     

Impurity absorption in ZnSe/InP/ZnS core/shell/shell spherical quantum dots

Impurity states in ZnSe/InP/ZnS core/shell/shell spherical quantum dot where electrons are localized in the InP shell are considered using variational method. It is assumed that the hydrogenlike impurity is located in the center of quantum dot core (ZnSe). The impurity ground state wave function and energy, as well as electron binding energy are obtained. Interband direct transitions from the ground valence state into the ground donor state are considered. Dependences of absorption edge on the inner and outer radii of the quantum layer are derived.     

Cosmological Wave Function and Wormhole Wave Function with a Conformal Complex Scalar Field

Quantum cosmology and the quantum wormhole witha conformal complex scalar field are discussed, thecorresponding Wheeler-DeWitt equations are obtained, andthe cosmological wave functions and wormhole wave functions are calculated, respectively,with different boundary conditions. From thecosmological wave function it is found that theprobability density of the universe is zero at a = 0,while at the ground state the most probable radius is aboutthe Planck scale. It is also shown that there exist twodifferent types of universes, which can be connected bythe quantum tunneling effect, transiting from one region to another. It follows from thewormhole wave function that the most probable radius ofthe wormholes is about the Planck scale, which impliesthat the wormhole is steady due to the quantumeffect.     

Emergence and visualization of an interface state during contact formation with a single molecule

Contact formation dynamics and electronic perturbations arising from the interaction of a metallic probe and a single molecule (1,3 cyclohexadiene) bound on the Si (100) surface are examined using a series of plane wave, density functional theory calculations. The approach of the probe induces a relaxation of the molecule that ultimately leads to the formation of an interface state due to a specific interaction between the probe apex atom and the C=C bond of the molecule. The calculated interface state is located 0.2 eV above the Fermi energy, in agreement with low temperature scanning tunneling spectroscopy local density of states data (0.35 eV), and is responsible for the contrast observed in low bias empty-state STM images.     

Hydrostatic pressure and temperature effects on the binding energy and optical absorption of a multilayered quantum dot with a parabolic confinement

The influence of hydrostatic pressure, temperature, and impurity on the electronic and optical properties of spherical core/shell/well/shell(CSWS) nanostructure with parabolic confinement potential is investigated theoretically. The energy levels and wave functions of the structure are calculated by using shooting method within the effective-mass approximation.The numerical results show that the ground state donor binding energy as a function layer thickness very sensitively depends on the magnitude of pressure and temperature. Also, we investigate the probability distributions to understand clearly electronic properties. The obtained results show that the existence of the pressure and temperature has great influence on the electronic and optical properties.     

Lifetimes of stark-shifted image states

The inelastic lifetimes of electrons in image-potential states at Cu(100) that are Stark shifted by the electrostatic tip-sample interaction in the scanning tunneling microscope are calculated using the many-body GW approximation. The results demonstrate that in typical tunneling conditions the image state lifetimes are significantly reduced from their field-free values. The Stark shift to higher energies increases the number of inelastic scattering channels that are available for decay, with field-induced changes in the image state wave function increasing the efficiency of the inelastic scattering through greater overlap with final state wave functions.     

Spin-resolved electronic structure of nanoscale cobalt islands on Cu(111)

Using spin-polarized scanning tunneling spectroscopy, we reveal how the standing wave patterns of confined surface state electrons on top of nanometer-scale ferromagnetic Co islands on Cu(111) are affected by the spin character of the responsible state, thus experimentally confirming a very recent theoretical result. Furthermore, at the rim of the islands a spin-polarized state is found giving rise to enhanced zero bias conductance. Its polarization is opposite to that of the islands. The experimental findings are in accordance with ab initio spin-density calculations.     

Electron transport and shell structures of single InAs quantum dots probed by nanogap electrodes

We have investigated electron transport and electron filling in single InAs quantum dots (QDs) using nanogap electrodes. Elliptic InAs QDs with diameter of 60/80 nm exhibited clear shell filling up to 12 electrons. Shell-dependent charging energies and level quantization energies for the s, p, and d states were determined from the addition energy spectra. Furthermore, it is found that the charging energies and the tunneling conductances strongly depend on the shell, reflecting that the electron wave functions for higher shells are more extended in space.     

Electromagnetic and weak constraints on the ground state wave functions of C and N

The nuclear wave functions of the A = 13 ground state isodoublet system are analysed by constraining them (within the 1p shell) to fit the best available electromagnetic and weak data. It is found that the wave functions are dominated by only two basis states of the possible five, with a greater degree of configuration mixing than that predicted by Cohen-Kurath. The use of these phenomenological wave functions to study ¹³C(γ, π⁻)¹³N_g.s. at low energies gives better agreement with data than using Cohen-Kurath wave functions but a factor of three enhancement still persists.     

Tunneling time in magnetic barrier structures

We adopt the group velocity approach to the issue of tunneling time in two configurations of magnetic barrier structures, which are arranged with identical or unidentical building blocks. The effects of an external electric field are also taken into account. The tunneling time in magnetic barrier structures is found to be strongly dependent on the magnetic configuration, the applied bias, the incident energy as well as the longitudinal wave vector. The results indicate that for electrons with equal energy but different incident angles, the tunneling processes are significantly separated in time within the same magnetic barrier structure. In the configuration arranged with unidentical building blocks, there exists obvious asymmetry of tunneling time in two opposite tunneling directions. Such a discrepancy of the tunneling time varies distinctly with the longitudinal wave vector and the applied bias. Received 4 March 2002 / Received in final form 22 May 2002 Published online 17 September 2002     

Phase Manipulation between c(4 x 2) and p(2 x 2) on the Si(100) surface at 4.2 K

Phase manipulation between c(4x2) and p(2x2) on the Si(100) surface has been demonstrated at 4.2 K for the first time using a low-temperature scanning tunneling microscope. We have discovered that it is possible to change the c(4x2) surface into the p(2x2) surface, artificially, through a flip-flop motion of the buckling dimers by using a sample bias voltage control. Also, scanning at a negative bias voltage or applying a pulse voltage can restore the c(4x2) surface. The STM images as a function of bias voltage and tunneling current reveal the interesting dynamics of the buckling dimers on the long debated surface. Our results will show that energetic tunneling electrons are most likely responsible for the observed phase transition from c(4x2) to p(2x2).     

Direct measurement of electron transport features in cytochrome c via V–I characteristics of STM currents

The morphology of and electron tunneling through single and cluster cytochrome c molecules deposited on self-assembled dodecanthiol monolayer film on a gold substrate have been studied experimentally using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy. STM images of a single cytochrome c molecule revealed a globular structure with a diameter of 4 nm and height of 1.5 nm. A spectroscopic study obtained by recording tunneling current–bias voltage (V–I) curves revealed that the STM current increases stepwise at asymmetric threshold sample bias voltages of +100 mV and –200 mV.     

Frequency- and bias-dependent ac conductivity of charge-density waves in TaS3

The charge-density wave contribution to the dc and the small-signal ac conductivity of orthorhombic TaS₃ has been completely characterized for a single crystal. The ac conductivity is found to be independent of dc bias below threshold. The tunneling theory of charge-density wave depinning successfully predicts the real and imaginary parts of the ac conductivity as functions of both frequency and applied dc bias, using only a fit to the dc I–V data and one adjustable parameter.     

Level width of a quasibound state in a double-barrier parabolic-well resonant tunneling structure

Taking exact Airy functions and Hermitian functions as envelope functions, we investigate in detail the level width of a quasibound state for electrons coherent resonant tunneling through symmetric and asymmetric double-barrier parabolic-well resonant tunneling structures (DBRT) with the transfer-matrix formalism. It is found that for the symmetric structure and the asymmetric structure with left barrier thicker than the right one, both the level width and the peak value vary monotonously with increasing applied bias, but for the asymmetric DBRT structure with left barrier thinner than the right one, they change nonmonotonously. The nonmonotonous variations of the level width and the peak value reflect the transition of tunneling type (i.e. first from incompletely resonant tunneling to completely resonant tunneling, and then from completely resonant tunneling back to incompletely resonant tunneling). The effects of well width, barrier thickness and barrier height on the level width and the peak value are also inspected.     

Electrically controllable metal–insulator-like transition in nanoparticle compacts

We report on the observations of tunneling transport in nanocompacts, where nanoparticles are packed into compact units using selective mass compositions and packing densities. An insulator-like thermal behavior in electron transport is seen in a very loosely packed 6-nm Ag nanocompact, whereas the densely packed 4.5-nm Au nanocompact displays a metal-like thermal behavior. Metal–insulator-like transitions, with the transition temperature can readily be tuned by controlling the bias voltage, are observed in the nanocompact consists of mixtures of 2.4 nm Ag and 4.8 nm core/shell Cu/Cu₂O nanoparticles. The resistivity across the metal–insulator transition is found to change by more than four orders-of-magnitude. At low bias voltages or small excitation currents, the metal–insulator transition occurs at ~190 K. The transition temperature can be tuned to reach the ambient temperature when a higher bias voltage or a larger current is allowed. Possible mechanisms that may produce the observed transport characteristics in the nanocompacts are discussed.     

Exchange bias and asymmetric hysteresis loops from a microscopic model of core/shell nanoparticles

We present Monte Carlo simulations of hysteresis loops of a model of a magnetic nanoparticle with a ferromagnetic core and an antiferromagnetic shell with varying values of the core/shell interface exchange coupling which aim to clarify the microscopic origin of exchange bias observed experimentally. We have found loop shifts in the field direction as well as displacements along the magnetization axis that increase in magnitude when increasing the interfacial exchange coupling. Overlap functions computed from the spin configurations along the loops have been obtained to explain the origin and magnitude of these features microscopically.