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PubMed2004

Surface/interface electronic structure in C(60) anchored aminothiolate self-assembled monolayer: an approach to molecular electronics.

Electronic structure in self-assembled monolayers (SAMs) of C(60) anchored 11-amino-1-undecane thiol (C(60)-11-AUT) on Au(111) was studied by means of ultraviolet photoelectron spectroscopy and hybrid density functional theory calculations. Valence band features of the molecular conformation revealed the interface electronic structure to be dominated by sigma(S-Au), localized at the thiolate anchor to Au. Formation of a localized covalent bond as a result of hybridization between N P(z) orbital of -NH(2) group of the thiolate SAM and the pi level of C(60) resulted in a symmetry change from I(h) in C(60) to C1 in C(60)-11-AUT SAM. Appearance of low, but finite amplitude surface electronic states of bonded C(60), much beyond the Fermi level, ruled out Au-C(60) end group contact. The band gap E(g) of the SAM, determined to be 2.7 eV, was drastically reduced from the insulating alkanethiol SAMs ( approximately 8.0 eV) and fell intermediate between the C(60) ground state (N electrons, 1.6 eV) and C(60) solid (N+/-1 electrons, 3.7 eV).

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PubMed2004

Electron attachment on HI and DI in a uniform supersonic flow: thermalization of the electrons.

In order to check the electron thermalization in the CRESU technique (Cinetique de Reaction en Ecoulement Supersonique Uniforme, e.g., "reaction kinetics in a uniform supersonic flow"), electron attachment on HI and DI has been studied in the 48-170 K range. Attachment to HI is exothermic and the reaction is expected to be fast and to proceed at a rate close to the capture limit. On the contrary, attachment to DI is slightly endothermic, and a strong positive temperature dependence of the measured rate coefficient is expected if the electrons are thermal. This dependence is not observed, and we conclude that the electrons are not in thermal equilibrium with the neutrals in the afterglow. A model, based on electron heating by superelastic collisions with the buffer gas, is proposed to explain this fact and implications for previously published results are discussed.

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PubMed2005

Absolute vibrational and electronic cross sections for low-energy electron (2-12 eV) scattering from condensed pyrimidine.

Low-energy vibrational and electronic electron-energy-loss (EEL) spectra of pyrimidine condensed on a thin film of solid argon held at 18 K are reported for the incident-energy range of 2-12 eV. Sensitivity to symmetry and spin forbidden transitions as well as correlations to the triplet states of benzene make it possible to ascribe the main features, below 7 eV in the electronic part of the EEL spectrum, to triplet transitions. The lowest EEL feature with an energy onset at 3.5 eV is attributed to a transition to the (3)B(1)(n-->pi(*)) valence electronic state and the next triplet n-->pi(*) transition to a (3)A(2) state located around 4.5 eV. The remaining EEL features at 4.3, 5.2, 5.8, and 6.5 eV are all assigned to pi-->pi(*) transitions to states of symmetry (3)B(2), (3)A(1), (3)B(2), and (3)B(2)+(3)A(1), respectively. The most intense maximum at 7.6 eV is found to correspond to both (1)B(2) and (1)A(1) transitions, as in the vacuum ultraviolet spectra. Absolute inelastic cross sections per scatterer are derived from a single collision treatment described herein. Their values are found to lie within the 10(-17) cm(2) range for both the electronic and the vibrational excitations. Features in the energy dependence of the cross sections are discussed, whenever possible, by comparison with data and mechanisms found in the gas phase. A maximum over the 4-5 eV range is attributed to a B (2)B(1) shape resonance and another one observed in the 6-7 eV range is ascribed to either or both sigma(*) shape resonances of (2)A(1) and (2)B(2) symmetries.

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PubMed2005

Adaptive local refinement of the electron density, one-particle density matrices, and electron orbitals by hierarchical wavelet decomposition.

The common experience that the distribution and interaction of electrons widely vary by scanning over various parts of a molecule is incorporated in the atomic-orbital expansion of wave functions. The application of Gaussian-type atomic orbitals suffers from the poor representation of nuclear cusps, as well as asymptotic regions, whereas Slater-type orbitals lead to unmanageable computational difficulties. In this contribution we show that using the toolkit of wavelet analysis it is possible to find an expansion of the electron density and density operators which is sufficiently precise, but at the same time avoids unnecessary complications at smooth and slightly detailed parts of the system. The basic idea of wavelet analysis is a coarse description of the system on a rough grid and a consecutive application of refinement steps by introducing new basis functions on a finer grid. This step could highly increase the number of required basis functions, however, in this work we apply an adaptive refinement only in those regions of the molecule, where the details of the electron structure require it. A molecule is split into three regions with different detail characteristics. The neighborhood of a nuclear cusp is extremely well represented by a moderately fine wavelet expansion; the domains of the chemical bonds are reproduced at an even coarser resolution level, whereas the asymptotic tails of the electron structure are surprisingly precise already at a grid distance of 0.5 a.u. The strict localization property of wavelet functions leads to an especially simple calculation of the electron integrals.

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PubMed2006

Two-electron distribution functions and short-range electron correlations of atoms and molecules by first principles T-matrix calculations.

The accurate first principles description of the correlations between electrons has been a topic of interest in molecular physics. We have reported in our previous paper [J. Chem. Phys. 123, 144112 (2005)] that the T matrix, which is the ladder diagrams up to the infinite order, can accurately represent the short-range electron correlations while calculating the double ionization energy spectra of atoms and molecules. In this paper, we calculate the two-electron distribution functions of real systems (Ar, CO, CO(2), and C(2)H(2)) from the eigenvalue equation associated with the Bethe-Salpeter equation for the T matrix by beginning with the local density approximation of the density functional theory and the GW approximation. We found that when the interelectron distance is very small, the Coulomb hole appears between antiparallel spin electrons due to the short-range repulsive Coulomb interaction. The resulting two-electron distribution functions clearly show the Coulomb hole.

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PubMed2006

Determining electronic spectra at interfaces by electronic sum frequency generation: one- and two-photon double resonant oxazine 750 at the air/water interface.

The second-order nonlinear electronic spectra were measured for a dye oxazine 750 (OX750) adsorbed at the air/water interface using the multiplex electronic sum frequency generation (ESFG) spectroscopy recently developed by our group. The excitation-wavelength dependence of the ESFG spectrum was investigated, and a global fitting analysis was performed to separate contributions of one- and two-photon resonances. The analysis yielded linear interface electronic spectra in the one- and two-photon resonance regions, which can be directly compared to bulk absorption spectra. A two-dimensional plot of the linear interface electronic spectra is newly proposed to graphically represent all the essential information on the electronic structure of interfacial molecules. On this new analytical basis of the ESFG spectroscopy, the spectroscopic properties of OX750 at the interface are discussed.

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PubMed1981

Effect of basis set on electron populations calculated by using Bader's criterion for partitioning electron density between atoms.

The effect of basis set on Bader's criterion for partitioning electron density between atoms is examined. The major effect is on the position of minimum electron density along the bond of interest. The 6-31G(**) basis leads to the more satisfactory results. The effect of including electron correlation was examined via the use of generalized valence bond wavefunctions. The change in the electron populations was small. The partitioning of electron density is useful in examining the way in which substituents interact with hydrocarbon groups.

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PubMed1997

Relationship between the oxidation potential and electron spin density of the primary electron donor in reaction centers from Rhodobacter sphaeroides.

The primary electron donor in bacterial reaction centers is a dimer of bacteriochlorophyll a molecules, labeled L or M based on their proximity to the symmetry-related protein subunits. The electronic structure of the bacteriochlorophyll dimer was probed by introducing small systematic variations in the bacteriochlorophyll-protein interactions by a series of site-directed mutations that replaced residue Leu M160 with histidine, tyrosine, glutamic acid, glutamine, aspartic acid, asparagine, lysine, and serine. The midpoint potentials for oxidation of the dimer in the mutants showed an almost continuous increase up to approximately 60 mV compared with wild type. The spin density distribution of the unpaired electron in the cation radical state of the dimer was determined by electron-nuclear-nuclear triple resonance spectroscopy in solution. The ratio of the spin density on the L side of the dimer to the M side varied from approximately 2:1 to approximately 5:1 in the mutants compared with approximately 2:1 for wild type. The correlation between the midpoint potential and spin density distribution was described using a simple molecular orbital model, in which the major effect of the mutations is assumed to be a change in the energy of the M half of the dimer, providing estimates for the coupling and energy levels of the orbitals in the dimer. These results demonstrate that the midpoint potential can be fine-tuned by electrostatic interactions with amino acids near the dimer and show that the properties of the electronic structure of a donor or acceptor in a protein complex can be directly related to functional properties such as the oxidation-reduction midpoint potential.

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PubMed1999

Theory and design of a free-electron maser with two-dimensional feedback driven by a sheet electron beam.

The use of two-dimensional Bragg resonators of planar geometry, realizing two-dimensional (2D) distributed feedback, is considered as a method of producing spatially coherent radiation from a large sheet electron beam. The spectrum of eigenmodes is found for a 2D Bragg resonator when the sides of the resonator are open and also when they are closed. The higher selectivity of the open resonator in comparison with the closed one is shown. A time-domain analysis of the excitation of an open 2D Bragg resonator by a sheet electron beam demonstrates that a single-mode steady-state oscillation regime may be obtained for a sheet electron beam of width 100-1000 wavelengths. Nevertheless, for a free-electron maser (FEM) with a closed 2D Bragg resonator, a steady-state regime can also be realized if the beam width does not exceed 50-100 wavelengths. The parameters for a FEM with a 2D planar Bragg resonator driven by a sheet electron beam based on the U-2 accelerator (INP RAS, Novosibirsk) are estimated and the project is described.

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PubMed2002

Electron cooling of high-energy protons in a multiring trap with a tank circuit monitoring the electron-plasma oscillations.

Electron cooling of energetic protons in a multiring trap was investigated experimentally with a tank circuit monitoring electron-plasma oscillations in the trap. The energy of protons was determined by time-of-flight measurements. It is found that a simple model can explain the qualitative behavior of both electron and proton energy when the initial energy of protons is less than 2 keV. Monitoring the electron-plasma temperature with a tank circuit can be an effective tool when energetic particles are electron cooled in a multiring trap.

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PubMed2000

Size-dependent electron-electron interactions in metal nanoparticles

The internal thermalization dynamics of the conduction electrons is investigated in silver nanoparticles with radius ranging from 13 to 1.6 nm using a femtosecond IR pump-UV probe absorption saturation technique. A sharp increase of the electron energy exchange rate is demonstrated for nanoparticles smaller than 5 nm. The results are consistent with electron-electron scattering acceleration due to surface induced reduction of the Coulomb interaction screening by the conduction and core electrons.

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PubMed2002

Superinelastic electron transfer: electron trapping in H2O ice via the N-2((2)Pi(g)) resonance.

We present measurements on the trapping of 0-3 eV electrons in H2O ice films covered with a submonolayer of N2 molecules. At the energy of the N-2((2)Pi(g)) shape resonance, the absolute cross section for electron trapping in ice is approximately 5.5 x 10(-16) cm(2), similar to that for vibrational excitations of gaseous N2 via the resonance. This result, indicating that nearly all electrons from autoionization of N-2((2)Pi(g)) are transferred to electron traps in ice, is explained by superinelastic electron transfer from N-2((2)Pi(g)) into preexisting traps in polar ice, leaving N2 in high vibrational excited states.

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PubMed2005

Giant electron tails and passing electron pinch effects in tokamak-core turbulence.

The anomalous particle transport in a tokamak core is believed to be linked to the advection of magnetically trapped electrons alone, owing to the passing electrons maintaining a thermal equilibrium along the field lines. Surprisingly, in nonlinear numerical studies, the radial flux of passing electrons rivals that of the trapped ones. The strong interaction of passing electrons and electric fluctuations is mediated by long tails of the modes along the magnetic field, which are generated by the passing electrons in the first place.

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PubMed2006

Spin relaxation in the presence of electron-electron interactions.

The D'yakonov-Perel' spin relaxation induced by the spin-orbit interaction is examined in disordered two-dimensional electron gas. It is shown that, because of the electron-electron interactions, substantially different spin relaxation rates may be observed depending on the technique used to extract them. It is demonstrated that the relaxation rate of a spin population is proportional to the spin-diffusion constant D(s), while the spin-orbit scattering rate controlling the weak-localization corrections is proportional to the diffusion constant D, i.e., the conductivity. The two diffusion constants get strongly renormalized by the electron-electron interactions, but in different ways. As a result, the corresponding relaxation rates are different, with the difference between the two being especially strong near a magnetic instability or near the metal-insulator transition.

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PubMed2001

Electron crystallography without limits? Crystal structure of Ti45Se16 redetermined by electron diffraction structure analysis.

The crystal structure of the metal-rich compound Ti(45)Se(16) was redetermined from selected-area electron diffraction film data. The structure was solved by quasi-automatic direct methods using a data set of quantified h0l electron diffraction intensities. Improved atomic coordinates were obtained from a subsequent least-squares refinement on the basis of the kinematical approximation. The compound crystallizes in the monoclinic space group C2/m with lattice parameters a = 36.534, b = 3.453, c = 16.984 A, beta = 91.73 degrees. The structure contains 23 titanium and 8 selenium atoms per asymmetric part of the unit cell. The refined atomic coordinates agree on average within 0.18 A with the previously determined structure from high-resolution electron-microscopy images. The precision of the determined atomic coordinates obtained in this study is better than 0.05 A. The structure of Ti(45)Se(16) is the eighth metal-rich structure that has been solved by direct methods from two-dimensional selected-area electron diffraction data using the quasi-kinematical approximation. The present investigation proves again that direct methods with electron diffraction data work extremely reliably provided that the structure in question is composed of elements of nearly equal scattering power and that data covering the most significant parts of the unit-cell transform up to atomic resolution are available. Moreover, a method was developed that allows the estimation of the average crystal thickness from the effective atomic potential in the refined structure.

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PubMed2002

Domino phase-retrieval algorithm for structure determination using electron diffraction and high-resolution transmission electron microscopy patterns.

Direct-method formalism to determine atomic structures using electron diffraction data is here aimed at a general solution of the phase-retrieval problem, consequently combining electron diffraction (ED) and high-resolution transmission electron microscopy (HRTEM) patterns in a 'domino' fashion. While there are similarities to conventional (kinematical) direct methods, there remain major differences; in particular, owing to the dynamical effects in the data, the ED structure factors prove to be complex and then the positivity of the reconstructed electron density is no longer a valid constraint for 'dynamical' direct methods. Besides, owing to the dynamical effects, heavy atoms no longer dominantly contribute to the HRTEM images. Thus, the 'dynamical' direct-methods concept is based on the phase-retrieval algorithm utilizing both the dynamical ED and the HRTEM data. The fusion of the traditional direct-method technique, which is described here, allows realization of a full-phase restoration of complex structure factors. A numerical example, using the dynamical ED and HRTEM data for (Ga,In)(2)SnO(5) ceramic, shows that the method is capable of yielding a unique phase-retrieval solution. The clear sense is that the domino transform algorithm proposed works well and represents a valuable method for phasing diffraction patterns in electron structural crystallography using an experiment that is readily performed when the ED and HRTEM data are collected.

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PubMed1998

Measurement of the electron energy and energy spread at the electron storage ring BESSY I.

Knowledge of the electron energy with a small uncertainty is necessary for the Physikalisch-Technische Bundesanstalt (PTB) to operate the electron storage ring BESSY I, and the future BESSY II, as a primary radiation source standard of calculable synchrotron radiation. At BESSY I the electron energy can now be measured either by the long-established method of resonant spin depolarization or by the newly set up method of Compton backscattering (CBS) of laser photons (CO(2) laser, lambda = 10.6 micro m). Results obtained at different electron energies by these two independent methods are presented. They agree within a relative uncertainty of better than 10(-4). The advantages and disadvantages of these two complementary techniques are described and applications of CBS for the measurement of other storage-ring parameters, e.g. the electron energy spread, are given.

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PubMed2006

First combined electron backscatter diffraction and transmission electron microscopy study of grain boundary structure of deformed quartzite.

The structures of boundaries in a deformed and dynamically recovered and recrystallized quartz polycrystal (mylonite) were characterized by transmission electron microscopy, after the misorientation angles across the same grain boundaries had been analysed using electron backscatter diffraction in a scanning electron microscope. In this new approach, a specific sample area is mapped with electron backscatter diffraction, and the mapped area is then attached to a foil, and by the ion beam thinned for transmission electron microscopy analysis. Dislocations in grain boundaries were recognized as periodic and parallel fringes. The fringes associated with dislocations are observed in boundaries with misorientations less than 9 degrees , whereas such fringes cannot be seen in the boundaries with misorientations larger than 17 degrees . Some boundaries with misorientations between 9 degrees and 17 degrees generally have no structures associated with dislocation. One segment of a boundary with a misorientation of 13.5 degrees has structures associated with dislocations. It is likely that the transition from low-angle to high-angle boundaries occurs at misorientations ranging from approximately 9 degrees to 14 degrees . Change in the grain boundary structure presumably influences the mobility of the boundaries. In the studied deformed quartz vein, a relative dearth of boundaries between misorientation angles of theta = 2 degrees and theta = 15 degrees has previously been reported, and high-angle boundaries form cusps where they intersect low-angle boundaries, suggesting substantial mobility of high-angle boundaries.

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