Real-time observation on surface diffusion and molecular orientations for phthalocyanine thin films at nanometer spacial resolution

The morphology, electronic structure and ordering of the phthalocyanine thin films have been investigated at nanometer scale by photoelectron emission microscopy (PEEM) excited by polarized soft X-rays from synchrotron light source. The sample investigated was micropattern of silicon phthalocyanine deposited on gold surface. The incident angle dependences of the X-ray absorption near edge structure (XANES) spectra at the silicon K-edge revealed that the molecules of 5-layered films are lying nearly flat on the surface. Clear image of the micropattern was observed by PEEM, showing that the molecules are deposited via Volmer–Weber (VW) mode at room temperature. While, the surface diffusion was observed upon heating, and the micropattern image almost disappeared at 240 °C, representing the deposition mode changes from VW-mode to Frank–van der Merwe (FM)-one. On the basis of the photon-energy dependences of the brightnesses in the PEEM images, it was found that the molecules diffusing to the fresh gold surface rather stand-up at 240 °C. The observed changes in the molecular orientations at nanometer domains are discussed on the basis of the strengths of the molecule–molecule and molecule–surface interactions.     

Quantum–Chemical Calculations of the Spatial Structure of Bilirubin Molecule Fragments

Using the semiempirical methods MINDO/3, MNDO, AM1, and PM3 and the molecular mechanics (MM) method, we have calculated the geometrical structure of eight bilirubin molecule–fragments. For a number of molecules, calculations have also been made by the ab initio method. Effects arising as a result of successive complication of the molecular structure have been analyzed. The electronic spectra of the investigated molecules have been calculated by the CNDO/S and INDO/S methods. It is shown that the semiempirical quantum–chemical methods underestimate the contribution of conjugation effects to the geometrical structure of molecules, whereas the MM method overestimates it. Wave–like instabilities towards nonplanar distortions have been revealed in the five–membered rings A and D of the investigated molecules.     

Coverage dependent organic–metal interaction studied by high-resolution core level spectroscopy: SnPc (sub)monolayers on Ag(1 1 1)

We study the electronic structure of tin-phthalocyanine (SnPc) molecules adsorbed on a Ag(1 1 1) surface by high-resolution photoelectron spectroscopy. We particularly address the effect of different SnPc coverages on the interaction and charge transfer at the interface. The results give evidence for a covalent molecule–substrate interaction, which is temperature and coverage dependent. The valence and core level spectra as well as the work function measurements allow us monitoring subtle differences in the strength of the interface interaction, thus demonstrating the sensitivity of the methods. The results consistently show the effect of charge exchange between substrate and molecules which obviously leads to a net charge transfer into the SnPc molecules, and which is increased with decreasing coverage. Surprisingly, the Sn3d core levels are neither effected by variations of charge transfer and interaction strength, nor by a possible “Sn-up” or “Sn-down” orientation, which have been observed for sub-monolayers.     

First principle study of a bimolecular thin film on Ag(1 1 1) surface

The formation of melamine–PTCDI bimolecular networks deposited on Ag(1 1 1) is studied by means of first principle calculations. Emphasis is placed on the interplay of the inter-molecular hydrogen bonds and the molecule–substrate contacts. Our simulations show rather strong distortions of the adsorbed molecules near the contact points due to the influence the hydrogen bonds. Despite this, the charge transfer from the substrate to a PTCDI molecule remains almost the same (0.9 e⁻) as obtained for an isolated PTCDI molecule. A detailed analysis of the topological features of the electronic density reveals that the charge transfer modifies the two types of hydrogen bonds in opposite ways, weakening the central bond and strengthening the two lateral ones, while roughly keeping a constant binding energy. Altogether, the influence of the substrate on the molecular network is proved to be weak.     

Interference and interactions in mesoscopic rings

We consider a mesoscopic ring connected to external reservoirs by tunnel junctions. The ring is capacitively coupled to an external gate electrode and may be pierced by a magnetic field. Due to strong electron–electron interactions within the ring the conductance shows Coulomb blockade oscillations as a function of the gate voltage, while Aharonov–Bohm interference effects lead to a dependence on the magnetic flux. The Hamiltonian of the ring is given by a Luttinger model that allows for an exact treatment of both interaction and interference effects. We conclude that the positions of conductance maxima as a function the external parameters can be used to determine the interaction parameter , and the shapes of conductance peaks are strongly affected by electron correlations within the ring.     

Fokker–Planck Equation,Molecular Friction,and Molecular Dynamics for Brownian Particle Transport near External Solid Surfaces

The Fokker–Planck (FP) equation describing the dynamics of a single Brownian particle near a fixed external surface is derived using the multiple-time-scales perturbation method, previously used by Cukier and Deutch and Nienhuis in the absence of any external surfaces, and Piasecki et al. for two Brownian spheres in a hard fluid. The FP equation includes an explicit expression for the (time-independent) particle friction tensor in terms of the force autocorrelation function and equilibrium average force on the particle by the surrounding fluid and in the presence of a fixed external surface, such as an adsorbate. The scaling and perturbation analysis given here also shows that the force autocorrelation function must decay rapidly on the zeroth-order time scale ₀, which physically requires N _Kn1, where N _Kn is the Knudsen number (ratio of the length scale for fluid intermolecular interactions to the Brownian particle length scale). This restricts the theory given here to liquid systems where N _Kn1. For a specified particle configuration with respect to the external surface, equilibrium canonical molecular dynamics (MD) calculations are conducted, as shown here, in order to obtain numerical values of the friction tensor from the force autocorrelation expression. Molecular dynamics computations of the friction tensor for a single spherical particle in the absence of a fixed external surface are shown to recover Stokes' law for various types of fluid molecule–particle interaction potentials. Analytical studies of the static force correlation function also demonstrate the remarkable principle of force-time parity whereby the particle friction coefficient is nearly independent of the fluid molecule–particle interaction potential. Molecular dynamics computations of the friction tensor for a single spherical particle near a fixed external spherical surface (adsorbate) demonstrate a breakdown in continuum hydrodynamic results at close particle–surface separation distances on the order of several molecular diameters.     

Flow stability of a liquid dielectric cylinder in a transverse electrostatic field

A perturbation method is used to study the stability of the interface between a cylinder formed by the flow of an inviscid liquid dielectric and air in the presence of an external electrostatic field produced by coaxial electrodes. The field is perpendicular to the interface. The outer electrode is at a potential V₀ and the inner electrode is grounded. An equation is found for the neutral-equilibrium curve, and the threshhold values of V₀, i.e., those at which the surface becomes unstable, are calculated for the case in which the outer radius of the stream is twice the inner radius.Translated from Izvestiya VUZ. Fizika, No. 12, pp. 34–38, December, 1969.     

First-principles study of current–voltage characteristics of two-terminal carbon nanostructures

We present the first-principles investigation of the transport properties of nanotubes connected to metal electrodes under external bias potential. We have developed the technique to calculate the current–voltage (I–V) curves by using the local-density approximation in the density-functional theory. We apply this technique to Al-nanotube-Al systems with different contact geometries regarding the position, the orientation, and the distance of nanotube to the electrode. These different geometries at contact can play an important role in the transport properties. The I–V curves have the different behaviors although the nanotube is connected to the same electrode. The transmission rate from one electrode to the other electrode shows strong dependence on the contact geometry.     

Electrical conduction measurement of thiol modified DNA molecules

We present a novel transport measurement of 60 base pairs of poly(dG)–poly(dC) DNA molecules. Thiol-terminated DNA molecules are chemically anchored at the surface of a Au nanoparticle and this DNA attached Au nanoparticle is self-trapped in between Au nanoelectrodes to make an electrical conduction channel. It provides an automatic electrical conduction channel consisting of electrode–DNA–nanoparticle–DNA–electrode. Due to robust bonding of thiol and Au, this transport channel is stable and reliable. The current–voltage characteristics measured from our device show a nonlinear behavior with voltage gaps comparable to previous experiment using the same molecules.     

Probing the coherent transport through coupled quantum dots

We investigate the photoconductance through a double quantum dot or ‘artificial molecule’ induced by a broadband millimeter wave source. This source functions as a heterodyne interferometer, consisting of two nonlinear transmission lines generating harmonic output in the range of 2–400 GHz, and, being coherent, allows tracking of the induced current of the sample in both magnitude and phase. This enables us to monitor effects related to coherent electronic transport through these ‘artificial molecules’.     

A polarized CARS investigation of the fine structure population inversion of Cl atoms from laser photolysis of ICl and the quenching of Cl(2 P 1/2) by O2

The time resolved polarized CARS technique has been used to detect Cl atoms produced by photolysis of ICl in the presence and absence of O₂. A population inversion was observed between the ground state electronic levels Cl(² P _1/2) and Cl(² P _3/2). The rate constant for Cl(² P _1/2) decay (quenching + reaction) in ICl was determined to be (3.2±0.2)×10^–13 cm³/molecule×s; the rate constant for Cl(² P _3/2) reaction with ICl was determined to be (7.8±0.5)×10^–12 cm³/molecule×s; and the rate constant for Cl(² P _1/2) quenching by O₂ was determined to be (1.9±0.2)×10^–13 cm³/molecule×s.     

Scrape-off layer turbulence modulated by Mirnov oscillations

We investigate plasma turbulence at the scrape-off layer of TCABR tokamak. We apply a power spectral analysis to the magnetic Mirnov oscillations and electrostatic fluctuations, to quantify statistical properties and to estimate the turbulence-driven radial-particle flux. A distinctive peculiarity is the modulation of electrostatic turbulence by the Mirnov oscillations shown by the partial superposition of the frequency power spectra of these two oscillations. This characteristic allows us to investigate any possible influence of the Mirnov oscillations on particle transport. In fact, a significant part of this transport occurs at the Mirnov frequencies. The effect of this modulation is also analyzed for discharges modified by external perturbations, a DC biased electrode or an ergodic magnetic limiter.Presented at the Workshop Electric Fields Structures and Relaxation in Edge Plasmas, Nice, France, October 26–27, 2004.     

Screening of an Electric Field and the Quasi-Static Capacitance of an Induced Charge in Semiconductors with Hopping Conductivity

Expressions for the screening length of an external electrostatic field in a crystalline semiconductor are derived in the Debye–Hückel and Mott–Schottky approximations taking into account electron (hole) hopping via hydrogen-like donors (acceptors). The feasibility of determining the Debye–Hückel screening length from measurements of a quasi-static capacitance with low and high degrees of basic dopant compensation has been demonstrated even in a strong field, that is, in the Mott–Schottky approximation. To measure the capacitance, the electric signal frequency must be much less than the average frequency of electron hopping via donors.     

An Electrostatics Approach to the Determination of Extremal Measures

One of the most important aspects of the minimal energy (or induced equilibrium) problem in the presence of an external field – sometimes referred to as the Gauss variation problem – is the determination of the support of its solution (the so-called extremal measure associated with the field). A simple electrostatic interpretation is presented here, which is apparently new and anyway suggests a novel, rather systematic approach to the solution. By way of illustration, the classical results for Jacobi, Laguerre and Freud weights are explicitly recovered by this alternative method.     

Effect of voltage pretreatment of an insulator on the electrical formation of a thin-layer MIM system

We determined that, during the voltage treatment of an insulator in the metal-insulator-electrolyte system, localized defects with enhanced conductivities appear on the surface of the metal-insulator system; the structure and the external form of these defects are determined by voltage polarity. The presence of the enhanced conductivity channels which form when the base electrode is negatively biased leads to a 2–4 fold greater increase in the density of the emission centers in the MIM system after the electrical formation than in the system where, prior to the deposition of the top electrode, the insulator was not subjected to voltage.Automated Control Systems and Radioelectronics Institute, Tomsk. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 48–50, October, 1992.     

Conversion of electrostatic field of atmosphere to ELF radiation of launched rocket

Conversion of the atmosphere's electrostatic field to the ELF radiation of a launched rocket is examined. An ELF field is produced by natural or artificial changes in the length of the conductor formed by the rocket main body and the flame plasma in the external electrostatic field of the atmosphere. Numerical estimates of ELF fields show that they can be detected and used for studies of the altitude profile of the atmosphere's electrostatic field as well as for remote monitoring of motor operation.Radio-Astronomy Institute, Academy of Sciences of Ukraine. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 34, No. 9, pp. 975–981, September, 1991.     

Novel electrostatic trap for cold polar molecules

We propose a novel scheme in which cold polar molecules are trapped by an electrostatic field generated by the combination of a pair of parallel transparent electrodes (i.e., two infinite transparent plates) and a ring electrode (i.e., a ring wire). The spatial distributions of the electrostatic fields from the above charged wire and the charged plates and the corresponding Stark potentials for cold CO molecules are calculated; the dependences of the trap centre position on the geometric parameters of the electrode are analysed. We also discuss the loading process of cold molecules from a cold molecular beam into our trap. This study shows that the proposed scheme is not only simple and convenient to trap, manipulate and control cold polar molecules in weak-field-seeking states, but also provides an opportunity to study cold collisions and collective quantum effects in a variety of cold molecular systems, etc.     

Tunneling ionization of Rydberg molecules

The theory of tunneling ionization of atoms is generalized to ionization of symmetric top molecules, either polar or nonpolar. Low-lying excited states of molecules, for which the ordinary Born-Oppenheimer approximation holds, and high-lying excited states, for which the inverse Born-Oppenheimer approximation holds, are discussed. Ionization in a constant external field is analyzed, as is ionization in an alternating field. It is shown that the orientation of the molecule’s axis along the field does not lead to any appreciable increase in the ionization probability as compared to other orientations. Zh. éksp. Teor. Fiz. 112, 115–127 (July 1997)     

Influence of size of solvent molecules on structural and thermodynamic properties of the electrode/electrolyte interface

The influence of size of solvent molecules on the structural and thermodynamic properties of the interface between the electrode and electrolyte, using the solvent primitive model, was studied by grand canonical Monte Carlo (GCMC) simulations. The computer simulation results are compared with those obtained from the modified Poisson–Boltzmann (MPB) theory. The ionic singlet distribution functions show that the solvent molecules of low diameter favour the counter ion adsorption on the electrode. With increasing diameter of the solvent molecules, the mean electrostatic potential increases, while the integral and differential capacitances decrease. The integral capacitance curves obtained by MPB theory are in qualitative agreement with those obtained by the GCMC simulation although the theoretical results are overestimated.     

Behavior of the spin of ultrarelativistic electrons in electrostatic fields with axial symmetry

The phenomenon of spin self-orientation of ultrarelativistic electrons in an external axially symmetric focusing electrostatic field is studied. The conditions for the existence of such collective phenomenon are clarified, as well as its nature. The analysis is based upon the Bargman-Michel-Telegdi equation which takes into account the influence on the particle spin of both the external electromagnetic field and the radiation field.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 53–56, September, 1991.