The electron energy loss spectrum of tin at low primary beam energies

The electron energy loss spectra of clean and oxidised tin have been measured for primary energies in the range 100–1000 eV. The structure found for clean tin is similar to published spectra recorded with low primary energies except for the presence of a small peak at 4.7 eV. Differences between the reported volume plasmon energy recorded with low and high primary beam energies were noted and a model is presented to explain these differences in terms of plasmon dispersion.     

Energieabhängigkeit der Isochromatenstruktur von Wolfram im Energiebereich von 0,15 bis 6 keV

A systematic investigation is presented of the variation of isochromat structures with threshold voltage (quantum energies). With a double focusing X-ray monochromator highly resolved bremsstrahlung isochromats of tungsten are measured in the quantum energy range from 0.15 to 6 keV. Crystals with lattice constants up to about 50 Å could be used as dispersing devices. The initial parts of the isochromats (primary structure) turned out to be essentially independent of quantum energy. With the high resolution of the monochromator at quantum energies below 0.9 keV a fine structure in the primary structure of the corresponding isochromats could be observed. This fine structure is in qualitative agreement with a theoretical density of states calculated by Mattheiss. The following parts of the isochromats (secondary structure) depend strongly on quantum energy. These structures can be understood by the influence of characteristic energy losses in the target of the primary electrons.     

Shadowing effects on quark and gluon production in ultrarelativistic heavy ion collisions

A framework for including shadowing effects to quark and gluon production in very high energy nucleus-nucleus collisions is given. A formalism for impact parameter dependent nuclear structure functions of partons is introduced and, using two models to describe the average shadowing corrections to the parton number densities, the average numbers and the transverse energy spectrum of hard partons produced inU+U collisions at RHIC and LHC energies are computed. We conclude that shadowing and also the impact parameter dependence of structure functions should be taken into account at very high energies.     

Free energies of interfaces from quasi-harmonic theory: A critical appraisal

A critical assessment is given of the quasi-harmonic approximation, and various approximations to the quasi-harmonic approximation, with regard to predicting the free energy and atomic structure of grain boundaries in silicon at elevated temperatures. The quasi-harmonic results are compared with those obtained by molecular dynamics and thermodynamic integration. It is found that the quasi-harmonic approximation yields accurate excess free energies and atomic structures of grain boundaries at 1,000 K. The anharmonic contribution to the free energy that is absent in the quasi-harmonic contribution is virtually the same at a grain boundary in Si and in the perfect crystal. The second-moment and Einstein approximations to the full quasi-harmonic theory yield unreliable free energies, but reasonably accurate atomic structures. However, excess free energies are quite well described by the Einstein model. It is concluded that the quasi-harmonic approximation works remarkably well in silicon. The simplest approximations to the phonon density of states lead to unreliable results for the free energy, but cancellation of errors occurs to a large extent when excess free energies are computed.     

Computer simulation of solute segregation to a Σ = 5 tilt boundary in Au,Cu and Ni

A Lattice Energy Function that combines a Mie type interatomic potential and a free electron gas volume dependence has been applied to the study of grain boundary energy and structure of a Σ = 5 tilt boundary in Au, Cu and Ni and of solute segregation to the same. Interatomic potentials and volume dependencies of the solvent and solute were adjusted to fit the relative partial molar enthalpy and volume at infinite dilution order to construct a AB type potential and volume dependence. This AB interaction is then applied to calculate the binding energies of solute to various grain boundary sites and the resulting change in grain boundary energy. A relationship between the binding energy and change in grain boundary is derived. The relative values of the grain boundary energy are in agreement with experimental values of the average grain boundary energies. The relative binding energies of the tested solvent-solute systems are in agreemnet with expectations that certain systems should have larger binding energies than others. The behavior of solute binding energies and local relaxations are in agreement with other studies of grain boundary segregation which use different Lattice Energy Functions and relaxation algorithms. The change in grain boundary energy is shown to be directly proportional to the binding energy.     

Electron energy loss and secondary emission mechanisms in BaO

Electron Loss Spectroscopy (ELS), X-ray Photoemission (XPS), Secondary Emission Energy Distribution, and Secondary Electron yield data have been obtained on both evaporated films and sprayed-on coatings of BaO. Using the ELS correlated with the XPS data, bulk and surface plasmon losses as well as excitonic and interband transition electron loss mechanisms have been identified. It was found that at low primary beam energies (<100 eV), structure in the secondary emission energy distribution could be correlated with a conduction band energy structure. This structure was consistent with the model used to explain the loss transitions. The structure in the energy distribution curves shows little, if any, correlation with plasmon decay mechanisms and other two-step electron emission processes. On the contrary, for the case of BaO (at least at low primary energies), the energy distribution data and structure in the secondary yield vs. primary beam energy data indicate that most secondaries are produced by direct excitation of secondaries by the primary electrons.     

Energy evolution of proton shapes

The shape and darkness of the interaction region for colliding protons change as their energies increase. The ratio of the diffraction-cone slope to the total cross section is a crucial parameter here. Experimental data at different energies are indicative of its energy evolution. It is shown that the darkness of the proton interaction region in central collisions is fully governed by this parameter. At LHC energies, the interactions become completely absorptive at small impact parameters. This results in interesting predictions for inelastic processes (especially, for dijet production). A lower limit on the ratio in question is determined. This imposes some restrictions on its energy behavior. Its effect on the differential cross section outside the diffraction cone is discussed. It is shown that the real part of the amplitude becomes very important there at the LHC energies, its sign being opposite to the sign of the imaginary part. It is argued that the black-disk limit is not reached at present-day energies, but that it can probably be approached at extremely high energies. However, the structure of the interaction region in this limiting case reminds a torus rather than a black disk.     

苯酚-水团簇C_6H_5OH(H_2O)_n(n=1-6)结构与电子性质的密度泛函理论研究

利用密度泛函理论,在B3LYP/6-31+G(d, p)基组水平上对苯酚-水团簇C_6H_5OH(H_2O)_n(n=1-6)的可能构型进行全优化,得到了团簇的稳定结构;在B3LYP/6-311++G(d, p)基组水平上计算得到了各团簇构型的总能量和结合能,结果显示,在团簇尺寸较小(n≤5)时,团簇C_6H_5OH(H_2O)_n的最稳定结构为平面的环状结构,团簇尺寸较大(n5)时,团簇C_6H_5OH(H_2O)_n的最稳定结构为三维立体结构.通过对团簇结合能的二阶差分、最高占据轨道与最低空轨道之间的能隙、费米能级和电离能的分析发现,团簇C_6H_5OH(H_2O)_2的最低能量结构具有较高的稳定性,可能具有幻数结构.     

Photovoltage studies of n-type InP (100)

The transient photovoltage signals of n-type InP(100) have been studied by the retarding potential electron beam technique and are a sensitive function of several experimental parameters. The photovoltage decreases as the duration of the light exposure, and/or the intensity of the light is decreased. The photovoltage decreases sharply at energies less than the bandgap energy, which is temperature dependent, and also shows considerable structure at energies above the bandgap energy. The photovoltage is also sensitive to changes in the surface composition. Both the photovoltage and the work function decrease sharply after Ar bombardment.     

Hydration Free Energies by Energetic Partitioning of the Potential Distribution Theorem

In the quasichemical theory of molecular solutions, the hydration free energy is spatially partitioned in a three-step thermodynamic process: cavity formation, solute insertion into the cavity, and relaxation of the cavity constraint. In the alternative local molecular field theory that focuses on the relationship of fluid structure and forces, the interaction energies are directly partitioned into local and far-field components; a restructured local potential incorporates information from the far-field interactions at the mean-field level. Here the quasichemical and local molecular field theories are related via energetic partitioning of the potential distribution theorem free energy. The resulting theory leads to a free energy division in which the local contribution requires direct evaluation, but the far-field component can be accurately estimated at the Gaussian level. A numerical approach for computing hydration free energies is developed that employs interaction energy distributions from several sampling states. Classical model problems of nonpolar, polar, and ionic hydration are presented to illustrate the theory. Extensions of the theory for estimating free energies at the quantum level are also discussed.     

Centrality and energy dependence of rapidity correlation patterns in relativistic heavy ion collisions

The centrality and energy dependence of rapidity correlation patterns are studied in Au+Au collisions by using AMPT with string melting,RQMD and UrQMD models.The behaviors of the shortrange correlation(SRC)and the long-range correlation(LRC)are presented clearly by two spatial-position dependent correlation patterns.For centrality dependence.UrQMD and RQMD give similar results as those in AMPT,i.,e., in most central collisions,the correlation structure is flatter and the correlation range is larger,which indicates a long range rapidity correlation.A long range rapidity correlation showing up in RQMD and UrQMD implies that patton interaction is not the only source of long range rapidity correlations.For energy dependence,AMPT with string melting and RQMD show quite different results.The correlation patterns in RQMD at low collision energies and those in AMPT at high collision energies have similar structures,i.e.aconvex curve.while the correlation patterns in RQMD at high collision energies and those in AMPT at low collision energies show fiat structures,having no position dependence.Long range rapidity correlation presents itself at high energy and disappears at low energy in RQMD,which also indicates that long range rapidity correlations may come from some trivial effects,rather than the parton interactions.     

Energy spectra of ions sputtered from elements by O+2: A comprehensive study

The results of a comprehensive study of the energy distributions of ions sputtered from 31 pure elements and two compounds by a 5.5 keV O⁺₂ beam are presented. The spectra were determined under three different ambient conditions: residual vacuum or low argon pressure backfill, oxygen backfill, and nitrogen backfill. The energy spectra of polyatomic ions are narrower and peaked at lower energies than the atomic ion spectra and decrease in width and average energy with greater ion complexity. The statistical model of polyatomic ion formation does not correctly describe the shape of the energy distributions. The atomic ion energy spectra reveal that more than one ionization mechanism is responsible for the formation of ions from the various elements and that the dominant mechanism is frequently different in the presence of a reactive gas than in a vacuum. Periodic trends of the parameters describing the energy distributions are dependent on the electronic structure of the ions. The average energies of the distributions correlate with the sublimation energies of the pure elements, but the most probable energies do not. Apparent surface binding energies calculated from the energy distributions are presented.     

Line vortices in a three-dimensional ordered Josephson medium at a small pinning parameter

The structure and energy of a line vortex whose axis is aligned with the symmetry axis of a finite-thickness slab indefinitely long in two directions is calculated by solving a set of linear finite-difference equations. Fluxoid quantization conditions in cells near the center of the vortex serve as boundary conditions. An exact solution is approached by iterations in phase stepwise discontinuities that cannot be considered small. A close similarity between the configuration under study and a periodic sequence (chain) of vortices makes it possible to allow for the effect of the domain boundary on the structure and energy of the vortex. It is shown that, at any width of the slab, one can find a pinning parameter value so small that the vortex cannot be viewed as solitary and contributions from other vortices should be taken into account in calculation. Proceeding in this way, one can find the structure and energy of the vortex however small the pinning parameter is. The total energy of the vortex is its intrinsic energy plus the sum of its energies of interaction with other members of the chain. In turn, the intrinsic energy is the sum of the energies of the small discrete core and quasi-continuous outer shell. It is demonstrated that the energy of the core is a linear function of the pinning parameter and is comparable to the energy of the shell.     

Electronic structure of PbI2 from photoelectron spectra and the exciton problem

The valence band density of states for PbI₂ is determined from X-ray and u.v. induced photoelectron spectra. It is shown that the band derived from Pb 6s states is at 8 eV binding energy and not at the top of the valence bands as suggested by band structure and charge density calculations. A rigid shift in the predominantly iodine 5p derived bands to lower binding energy brings the band structure calculations into essential agreement with experiment. Pb 5d core level binding energies determined here are used to derive core level exciton energies of 0.7 eV from published reflectivity spectra.     

Unoccupied band critical point energies of noble metals determined with Bremsstrahlung isochromat spectroscopy

We show that Bremsstrahlung Isochromat Spectroscopy (BIS) is a powerful and simple tool to determine unoccupied band critical point energies of solids. We determine some critical point energies of the noble metals and compare these to band structure calculations. We also determine the energy dependent lifetime broadening providing information about the imaginary part of the self energy corrections.     

Structure for localizing electromagnetic waves with a left-handed-medium slab and a conducting plane

A new structure is proposed for localizing electromagnetic waves and energies with a left-handed-medium (LHM) slab and a perfectly electrically conducting (PEC) plane. When a current source is placed in front of a perfectly matched LHM slab with negative permittivity -epsilon0 and negative permeability -mu0 and a PEC plane is placed at the image point, we show rigorously that all the electromagnetic waves are confined in a region between the source and the PEC plane, and the fields outside the region are completely zero. Such an energy-localization system would be useful in medical treatments that use concentrated optical and microwave energies. However, a perfectly matched LHM is unphysical and does not exist in nature. Hence we further study the loss and retardation effects of LHM on the energy localization. Numerical results are presented for the lossy LHM structure to demonstrate the energy localization.     

The critical layer number of epitaxially grown Cu and Ni films with strained structure

The thickness dependent structural transition of epitaxially grown thin films from a tetragonal structure to the corresponding bulk structure is thermodynamically considered. It is found that there exists a competition between elastic energy of the tetragonal structure and film–substrate interface energy. Equilibrium between these energies is present at a critical layer number n_c. The predictions for n_c are in agreement with the experimental results of some different metallic films deposited on fcc metallic substrates.     

Shell effects and pairing correlations in fission investigated with radioactive beams

The secondary-beam facility at GSI allows to produce a large variety of exotic nuclei at relativistic energies. This technique offers a unique oportunity to investigate systematically fission in inverse kinematics. In the present experiment, the fission properties of more than 70 different actinides and preactinides were investigated at low excitation energy. The elemental yields and kinetic energies of the fission residues present new signatures of shell structure and pairing correlations. Received: 1 May 2001 / Accepted: 4 December 2001     

Lattice energy calculations for Ti4O7 using a shell model

The lattice energies of Ti₄O₇ containing Ti³⁺-Ti³⁺ pairs at temperatures below 120 K have been calculated by the polarizable point ion shell model. The positions of ions which minimize the total energy of the crystal have first been determined and then the lattice energies have been obtained using these ion positions. The defect energy is found to be 65.79 eV per eliminated oxygen ion. The ion positions determined in the calculation are, in general, found to move toward the positions in the real structure from their initial positions in the ideal structure. The lattice energies of the Ti₄O₇ structure in which the Ti³⁺ ions are redistributed hypothetically at the sites adjacent to the crystallographic shear planes have been also calculated. This was found to have a defect energy lower than the Ti₄O₇ structure with the distribution of valences observed experimentally. This result is discussed in terms of the quantum effect due to the nonmagnetic bond formed by electrons trapped on the Ti³⁺-Ti³⁺ pairs.     

Isotope analysis in central heavy ion collisions at intermediate energies

Symmetry energy is a key quantity in the study of the equation of state of asymmetric nuclear matter. Heavy ion collisions at low and intermediate energies, performed at Laboratori Nazionali di Legnaro and Laboratori Nazionali del Sud, can be used to extract information on the symmetry energy coefficient C_sym, which is currently poorly known but relevant both for astrophysics and for deeper knowledge of the structure of exotic nuclei.