Theoretical modeling of experimental HREEL spectra for supported graphene

We present a simple model for the resonant feature designated as the π plasmon in single-layer graphene supported by a metal substrate, which is excited via high-resolution electron energy loss spectroscopy (HREELS) in the off-specular scattering geometry. Using a two-dimensional, two-fluid hydrodynamic model for interband transitions of graphene's π and σ electrons and an empirical Drude–Lorentz model for the metal in the local approximation enables us to reproduce, at the qualitative and semi-quantitative levels, the typical experimental features of the HREEL spectra in the visible to the ultraviolet frequency range.     

Electron energy loss spectrum of graphane from first-principles calculations

In this study, the energy loss near edge structure (ELNES) of carbon atoms in chair and tricycle conformers of hydrogenated graphene, namely ‘graphane’, has been calculated in the density functional theory using FP-LAPW method, and then, it has been compared with that of graphite and graphene. Using ELNES from chair conformer, the carbon K-edge was found to have a few main features including electron transition from 1s orbital of carbon atom to π*, σ*, and a hybridization of these two states. The first feature in tricycle conformer, however, has contributions of both π* and σ* states. The comparison of ELNES and the unoccupied density of states in each structure also justifies this. The energy difference between π* and σ* features of graphane conformers was decreased relative to it in graphite and graphene. Since the inclusion of core-holes and super-cells is essential for accurate reproduction of features in graphite and graphene, it may be essential as well for the ELNES spectra of graphane conformers.     

Investigating carbonization and graphitization using electron energy loss spectroscopy (EELS) in the transmission electron microscope (TEM)

Electron energy loss spectroscopy (EELS) in the transmission electron microscope (TEM) is explored as a useful characterization technique in the study of carbonization and graphitization of organic precursors. A model series of carbon materials was prepared from highly graphitizable petroleum pitch heat treated in the range 200–2730°C. Initial characterization was performed using the established techniques of X-ray diffraction (XRD), He pycnometry, TEM, electron diffraction and high-resolution lattice imaging (HREM). EELS in the TEM was then examined. Two routes are presented to quantify the change in the proportion of sp ² type hybridization accompanying the heat treatment as the material transforms to the graphitic state. Both routes suggest an initial relative sp ² content of ～70%, rapidly increasing to ～90% during mesophase development and carbonization, and then slowly increasing to 100% during graphitization. The peak position of the bulk valence plasmon (π?+?σ) is shown to be an excellent measure of the degree of graphitic character, and its fundamental dependence upon sample density (ρ) is confirmed. The appearance and definition of features within the core loss region representing the density of unoccupied σ* states are demonstrated to be an excellent measure of the extent of order. Finally, a method is established by which to extract the C–C bond length from core loss EELS spectra with an accuracy of ±0.1?pm. This method suggests an average bond length of 1.44?Å in samples with low heat treatment temperatures, decreasing to the theoretical length of 1.42?Å as both the heteroatom content and proportion of non-sp ²-type hybridized carbon atoms decrease.     

Magnetic susceptibility and heat capacity of graphene in two-band Harrison model

Using a two-band tight-binding Harrison model and Green's function technique, the influences of both localized σ and delocalized π electrons on the density of states, the Pauli paramagnetic susceptibility, and the heat capacity of a graphene sheet are investigated. We witness an extension in the bandwidth and an increase in the number of Van-Hove singularities as well. As a notable point, besides the magnetic nature which includes diamagnetism in graphene-based nanosystems, a paramagnetic behavior associated with the itinerant π electrons could be occurred. Further, we report a Schottky anomaly in the heat capacity. This study asserts that the contribution of both σ and π electrons play dominant roles in the mentioned physical quantities.     

The electronic spectrum of PN. A configuration interaction study

Potential energy curves were calculated for the ground state of PN and for all excited singlet and triplet states resulting from the 2π → 3π, 7σ → 3π, 2π → 8σ, and 7σ → 8σ orbital excitations. CI studies at 4 Å served to establish dissociation energies. Spectroscopic constants were calculated, and are in good agreement with those of the known X¹Σ⁺ and A¹Π states. Overall, their similarity with those observed for N₂ is striking. Various states considered to perturb the known excitations are discussed. The recently discovered second ¹Σ⁺ state is included.     

Comparison between γN→π and πN→ϱN in the resonance region up to s=1.75 GeV via the vector-dominance-model

We display the helicity amplitudes for the N_? system for each J^P state of the N_π system in the reaction Nπ→N?. These amplitudes are obtained from a K-matrix fit to amplitudes of the reaction Nπ→Nπ and Nπ→Nππ (via the isobar model). We then take either these amplitudes or the resonance couplings estimated from these amplitudes and compare them to the photoproduction amplitudes via the V.D.M. Two possible kinematics are considered for the N_? system below its threshold. These four methods give a range in which the V.D.M. can be accomodated even at this low energy.     

Ultrasensitive terahertz/infrared waveguide modulators based on multilayer graphene metamaterials

This paper studies and classifies the electromagnetic regimes of multilayer graphene‐dielectric artificial metamaterials in the terahertz/infrared range. The employment of such composites for waveguide‐integrated modulators is analysed and three examples of novel tunable devices are presented. The first one is a modulator with excellent ON‐state transmission and very high modulation depth: >38 dB at 70 meV graphene's electrochemical potential (Fermi energy) change. The second one is a modulator with extreme sensitivity towards graphene's Fermi energy ‐ a minute 1 meV variation of the latter leads to >13.2 dB modulation depth. The third one is a tunable waveguide‐based passband filter. The narrow‐band cut‐off conditions around the ON‐state allow the latter to shift its central frequency by 1.25% per every meV graphene's Fermi energy change.     

A quark model of mesons based on chiral symmetry

We construct a model of mesons as q$\text{q}$ pairs in the infinite momentum frame. The basic symmetry is spontaneously broken chiral SU₂ × SU₂. We compute the rates for the decays ? → 2π, σ → 2π, A₁ → ?π, A₁ → σπ, A₂ → ηπ, π_N → ηπ, D → ηπ, f → 2π and the coupling constant, g²_?ωπ. We find qualitative agreement with the experimental values. The theory is similar to that of Gilman and Harari.     

Theoretical study of the stereodynamics for the reaction F+HBr

The vector correlation between products and reagents for exothermic reaction F + HBr → HF + Br has been studied using a quasi-classical trajectory (QCT) method on the latest extended Lond–Eyring–Polanyi–Sato (LEPS) potential energy surface at three collision energies of 0.1 eV, 0.2 eV and 0.3 eV. Four polarization- dependent generalized differential cross-sections (2π/σ)(dσ₀₀/dω _t ), (2π/σ)(dσ₂₀/dω _t ), (2π/σ)(dσ₂₂₊/dω _t ), (2π/σ)(dσ_21?/dω _t ) have been presented in the centre of mass frame, respectively. The distribution of dihedral angle P(φ _r ), the distribution of angle between k and j ′ , P(θ _r ), are calculated. Both the influence of the collision energy and the influence of the reagent rotation on the product polarization have been studied in the present work, and the results indicate that the product rotational angular momentum j ′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The orientation of the HF product rotational angular momentum vector j ′ depends very sensitively on the reagent rotation and also effected by the collision energy.     

Els and leed study of CO adsorption on Pd(001) and Pd(001) 6° [110]

LEED studies indicate that both CO and carbon adsorb differently on Pd(001) surfaces with and without steps. However, electron energy loss spectra for Pd(001) samples with and without ordered steps show no detectible surface structural sensitivity to CO adsorption. For both samples an additional loss feature at 13.5 eV appears upon CO adsorption. This feature is identified as a (1π?5σ) to 2π^★ type intramolecular electronic excitation, and it appears to be a universal feature of molecular CO adsorption on metals. A second loss expected in the 6–7 eV range associated with a d to 2π^★ type charge-transfer excitation was not detected. Either the transition probability is low for this excitation or hybridization with surface plasmons may obscure its identification.     

Vanadium valency and hybridization in V-doped hafnia investigated by electron energy loss spectroscopy

The valency of vanadium, and thus indirectly the oxygen stoichiometry, of V-doped hafnia synthesized under different atmospheres have been investigated on a nanometer scale by means of electron energy loss spectroscopy (EELS). The EELS V L_2,3 spectra are compared with the results of crystal field multiplet calculations and experiments on reference vanadium oxides. The EELS spectra indicate that V-doped hafnia prepared under reducing (H₂) and neutral (Ar) atmosphere are unambiguously substituted with trivalent vanadium atoms leading to the creation of oxygen vacancies in the structure. On the contrary, stoichiometric (Hf, V)O₂ compound (i.e. V⁴⁺) is more likely to be stabilized under oxidative (air) atmospheres. We also show that the amount of hybridization alters for the different compounds studied but may in part be analyzed by high spatially resolved EELS. The crystal field multiplet calculations particularly indicate that a simple reduction of the Slater integrals gives a good account of the spectral modification induced by hybridization for the case of tetravalent vanadium atoms. Received 17 November 2000 and Received in final form 17 April 2001     

The lifetime of the 2pπu → 1sσg transition of the F2+ center in KCl

The lifetime of the 2pπ_u → 1sσ_g transition for the F₂⁺ center in KCl has been measured (15.8 ± 0.7 ns at 8 K) and found to be constant over the temperature range (8–90 K) investigated. No contradiction is found with the Aegerter and Lüty quantum yield data. A forecast for the lifetime of the 2pσ_u → 1sσ_g transition is also made, within the framework of the H₂⁺ model for the F₂⁺ center in alkali halides.     

A critique of Zwaan-Stueckelberg phase integral techniques

The Zwaan-Stueckelberg technique, based on semi-classical J.W.K.B. phase integrals and their analytic continuation in the complex plane, is reviewed. Stueckelberg's derivation of Jeffreys' connection formula is discussed, as are his connection formulae for strongly coupled, non-adiabatic collisions involving adiabatic crossings or diabatic non-crossings. His choice of branch cut is clarified. Avoided adiabatic crossings are described using both physical and non-physical branch cuts. Other limitations and defects of the Stueckelberg treatment are examined in detail and most are eliminated. New formulae for the general non-crossing case are presented. They describe perturbed symmetric resonance, reducing in an exactly correct manner for the Rosen-Zener model and also for exact resonance. Within a dynamical adiabatic treatment they also describe perturbed united-atom degeneracy, giving rise to strong rotational coupling in σ-π transitions. The limitation of the Landau-Zener theory to σ-σ transitions is thus avoided.     

Introduction of the electron repulsion into the molecular orbital wave function

The total MO wave function of a π-electron system contains covalent, total ionic and mixed parts. Taking the electron repulsions explicitly into account, the individual contribution of the parts are revaluated. The ω technique of Streitwieser is critically discussed and reformulated, disinguishing between odd and even numbered ω-electron systems. ω=0·5 (instead of Streitwieser's ω=1·4) fits the experimental data of ethylene reasonably well. This improved ω technique is used for taking the electron repulsions into account.

The new method is applied to ethylene, butadiene, benzene, hexatriene, the allyl cation, the allyl radical and the allyl anion. A substantial improvement of the total π electron energy is achieved.     

Variable density formation by intense microwave beams near the critical density

Modification of electron density of an inhomogeneous, unmagnetized plasma by the relativistic ponderomotive force of intense microwave beams near the critical density is studied. Using the Maxwell and fluid equations and taking into account the relativistic mass, relativistic ponderomotive force, linear inhomogeneity for electron temperature, and tangential inhomogeneity for electron density, the non‐linear electron density, non‐linear dielectric permittivity, and non‐linear wave equations are derived. Results show that positive and negative values of σ₁ and σ₂ (degree of inhomogeneity of the background electron density and electron temperature, respectively) parameters can affect the electric and magnetic field profiles. In addition, profiles of the non‐linear electron density indicate that by decreasing the σ₁ parameter, the amplitude of the peaks increases near the critical density. For positive values of the σ₂ parameter, by increasing this parameter the amplitude of the peaks increases, while for negative values of the σ₂ parameter, by decreasing this parameter the amplitude of the peaks increases.     

Characterization of doped diamond-like carbon films deposited by hot wire plasma sputtering of graphite

Diamond-like carbon (DLC) films doped with nitrogen and oxygen were deposited on silicon(100) and polytetrafluoroethylene (PTFE) substrates by hot wire plasma sputtering of graphite. The morphology and chemical composition of deposited films has been characterized by scanning electron microscopy, XPS, Auger, FTIR spectroscopy and micro-Raman scattering. Plasmon loss structure accompanying the XPS C 1s peak and electron energy loss spectroscopy (EELS) in reflection mode was used to study the fraction of sp³ bonded C atoms and the density of valence electrons. Raman spectra show two basic C–C bands around 1575 cm^-1 (G line) and 1360 cm^-1 (D line) . Auger depth profiling spectroscopy was used to measure the spatial distributions of C, N and O atoms in the surface layer of DLC films. The fraction of sp³ bonded atoms of about 40% was detected in DLC films by XPS plasmon loss and EELS techniques. Nitrile and iso-nitrile groups observed in FTIR spectra demonstrated the existence of sp bonded carbon in doped DLC films. The typical for DLC films specific density 1.7–1.8 g/cm³ was obtained from EELS and XPS data. PACS 52.77.Dq; 81.65.-b; 82.80.Pv     

Ca+CH_3I→CaI+CH_3反应的矢量相关研究(英文)

本文采用准经典轨线方法,在LEPS势基础上计算了Ca+CH3I→CaI+CH3在不同碰撞能下的矢量相关计算了质心系中四个广义极化微分反应截面(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt),(2π/σ)(dσ21-/dωt),k-j′两矢量相关的P(θr)分布、k-k′-j′三矢量相关的极角分布P(φr)以及用θr和φr表示的产物转动角动量的空间分布P(θr,φr).     

The mixing and decays of isoscalar mesons

The predictions of a linear mass mixing model for pseudoscalar and vector mesons, which incorporates the effects of radial excitations, are examined. Several analyses are made fitting in each case to a different experimental value of $\text{Γ(ψ →η'γ)}\text{Γ(ψ→ηγ)}$ upon which the η-η′ mixing pattern is very sensitive. Predictions for radiative transitions among the mesons and for the ratio of production amplitudes $\text{σ}\text{(π}{}^{\mathrm{?}}\text{p→η′n)}\text{σ}\text{(π}{}^{\mathrm{?}}\text{p→ηn)}$ are compared with experiments. Results indicate a preferred value of 3.1 for $\text{Γ(ψ→η′γ)}\text{Γ(ψ→ηγ)}$.     

The surface relaxation of Al as determined by electron energy loss spectroscopy on plasmons

Electron energy loss spectroscopy (EELS) on plasmons has been applied to determine the thermal expansion coefficient on the surface and to estimate the density of conduction electrons in the surface layer of aluminium. Using the data on the temperature dependence of the surface plasmon energy shift, the value of thermal expansion coefficient on the surface was calculated to be α_s=1.3 × 10^?4K^?1 that is about two times higher than the bulk value. A simple model is proposed which takes account of the influence of electron density non-uniformity in the surface layer on the dispersion of plasma oscillations. An estimation of the density of conduction electrons in the surface layer based on the observed dependence of the surface plasmon energy on the energy of primary electrons gave a value about 5% lower than the bulk value. The thickness of altered surface layer is about 10 Å.     

Interpretations of the differential cross-sections for pp → π−π+

The differential cross-sections for $\text{p}$p → π^?π⁺ in the momentum range 0.8 to 2.4 GeV/c (centre-of-mass energy 2.02 to 2.57 GeV) are analysed in terms of the possible existence of s-channel resonances. The systematics of the dip structures and the s-dependence of dσ/dt are presented.