Sulphur overlayers on Ir(100) and its effect on the adsorption of CO: a DFT study

Ordered sulphur overlayers adsorbed on Ir(100) surface are studied with differentcoverage ranging from 0.11 to 1.0 ML. Calculations indicate that atomic S adsorbsfavourably in hollow sites, forming strong covalent bonds with the substrate surface andthe adsorption energy is nearly unchanged at lower coverages(θ _S ≤ 0.50 ML). In good agreement withexperimental observations, the p(2 × 2)-S and c(2 × 2)-Sare predicted to be the most stable overlayers. The obtained surface electronic structuremodifications induced by sulphur adsorption are coverage-dependent and the results are inaccordance with the rectangular band and the Hammer-Nørskov models. Moreover, the effectof sulphur on the adsorption of CO is discussed in the p(2 × 2)?(S + CO)overlayer on Ir(100).     

Atomic oxygen adsorption on Pb(1 0 0)

We study atomic oxygen adsorption on a Pb(1 0 0) surface using density functional theory. The structures, binding energies, work function, and charge transfer of on-surface and subsurface adsorption are investigated at a range of coverages from 0.06 to 1.00 ML. The energetically favored adsorption site for on-surface adsorption is found to be a distorted hollow site for the whole coverage range studied. The distorted structures are stabilized by mixing of 6s and 6p states of lead mediated by the 2p states of oxygen. For subsurface adsorption, the sub-bridge site is found to be preferred to the sub-hollow site at low coverages, the two being nearly equal in energy at monolayer coverage. At 0.11 ML coverage, diffusion from an on-surface hollow site to a sub-bridge site is found to be barrierless, suggesting facile subsurface oxidation at low coverages. Combined on-surface and subsurface adsorption leads to the formation of a two-layer oxide structure resembling β-PbO.     

Growth of germanium thin films on the W(100) surface

The growth of Ge thin films on the surface of a textured predominantly (100)-oriented tungsten ribbon is studied by thermal desorption spectrometry at different substrate temperatures over a wide range of coverages. The mechanism of growth of the Ge films at T = 300 K is similar to a layer-by-layer mechanism. For T > 300 K, the films grow through the Stranski-Krastanov mechanism, according to which the completion of the monolayer coverage is followed by the formation of three-dimensional crystallites; as a result, the desorption kinetics changes. For small coverages (i.e., in the absence of lateral interactions), the activation energy of Ge desorption from W(100) is E = 4.9 ± 0.2 eV. In a monolayer, this activation energy decreases to E = 3.9 ± 0.2 eV due to the repulsive lateral interactions. The energy of pairwise lateral interactions is determined to be ω = 0.3 eV.     

Zeitliches Abklingen und Anisotropie von p-Terphenyl- undp-Terphenyl-Anthrazen-Mischkristallen bei Beschuß mit α-Teilchen

The time dependence of scintillation intensity from single crystals ofp-terphenyl and mixed crystals ofp-terphenyl and anthracene after bombarding with α-particles was investigated at the two temperaturesT=296 °K andT=92 °K. For the crystals ofp-terphenyl the time dependence of the scintillation anisotropy was also measured. Using the formulas given byKing andVoltz the decay curves ofp-terphenyl were decomposed into two components. Good agreement between experiment and theory was found. The ratio of the prompt intensity to the delayed intensity was determined to be 1∶2 atT=296 °K and 1∶3 atT=92 °K. The diffusion constants for triplet excitons were calculated to beD _T(296 °K)≈10^?5 cm² sec^?1 andD _T(92 °K)≈ 2×10^?6 cm² sec^?1, and the triplet-triplet interaction rate constantsχ _tt(296 °K)≈ 2.5×10^?11 cm³ sec^?1 andχ _tt(92 °K)≈0.5×10^?11 cm³ sec^?1.     

The <Emphasis Type="Italic">HZZ</Emphasis>′ Coupling and the Higgs-Strahlung Production <Emphasis Type="Italic">pp</Emphasis> → <Emphasis Type="Italic">ZH</Emphasis> at the LHC

The Higgs-strahlung production process pp → Z′ → ZH is an important process for studying the HZZ′ interaction. We take the B ? L model and the nonuniversal S U(2)₁ × S U(2)₂ × U(1) _Y model as two examples and investigate their correction effects on ZH production at the LHC. Our numerical results show that, considering constraints on these two new physics models, the contributions of the B ? L model to the ZH production cross section are very small, while the S U(1)₁ × S U(2)₂ × U(1) _Y model can generate significant contributions.     

Excitation of the Yb II transitions terminating on the low-lying odd levels

Excitation of the transitions from the even levels of a singly charged ytterbium ion that terminate on the low-lying odd levels 4f ¹³(² F°)6s ^{2 2} F°, 4f ¹⁴(¹ S)6p ² P°, and 4f ¹³(² F°_7/2)5d6p(³ D)³[3/2]° is experimentally studied by measuring 51 excitation cross sections at an electron energy of 50 eV, and 16 optical excitation functions are determined within the electron energy range 0–200 eV. The largest magnitudes of the measured cross sections exceed 3 × 10^?17 cm².     

Periodic Striped Ground States in Ising Models with Competing Interactions

We consider Ising models in two and three dimensions, with short range ferromagnetic and long range, power-law decaying, antiferromagnetic interactions. We let J be the ratio between the strength of the ferromagnetic to antiferromagnetic interactions. The competition between these two kinds of interactions induces the system to form domains of minus spins in a background of plus spins, or vice versa. If the decay exponent p of the long range interaction is larger than d + 1, with d the space dimension, this happens for all values of J smaller than a critical value J_c(p), beyond which the ground state is homogeneous. In this paper, we give a characterization of the infinite volume ground states of the system, for p > 2d and J in a left neighborhood of J_c(p). In particular, we prove that the quasi-one-dimensional states consisting of infinite stripes (d = 2) or slabs (d = 3), all of the same optimal width and orientation, and alternating magnetization, are infinite volume ground states. Our proof is based on localization bounds combined with reflection positivity.     

Single-electron charge transfer and excitations at collisions between Bi<Superscript>4+</Superscript> ions in the kiloelectronvolt energy range

Pioneering theoretical data for single-electron charge transfer and excitations due to collisions between Bi⁴⁺ ions in the ground (6s) and metastable (6p) states are gained in the collision energy interval 5–75 keV in the center-of-mass frame. The cross sections of the processes are calculated in terms of the close-coupling method in the basis of two-electron quasi-molecular states for the Coulomb trajectory of nuclei. It is found that single-electron capture into the singlet 6s ² states of Bi³⁺ ions makes a major contribution to the charge transfer total cross section for Bi⁴⁺(6s) + Bi⁴⁺(6s) collisions (reaction 1), whereas single-electron capture into the singlet 6s6p states is the basic contributor to the total cross section in Bi⁴⁺(6s) + Bi⁴⁺(6p) collisions (reaction 2). In the collision energy interval mentioned above, the collision cross sections vary between 1.2 × 10^?17 and 1.9 × 10^?17 cm² for reaction 1 and between 3.8 × 10^?17 and 5.3 × 10^?17 cm² for reaction 2. In reaction 1, the 6s → 6p excitation cross sections vary from 0.6 × 10^?16 to 0.8 × 10^?16 cm² for the singlet channel and from 2.2 × 10^?16 to 2.8 × 10^?16 cm² for the triplet channel. The calculation results are compared with the data obtained in experiments with crossed ion beams of kiloelectronvolt energy. The fraction of metastable ions in the beams is estimated by comparing the experimental data with the weighted average theoretical results for the cross sections of reactions 1 and 2. From the data for the charge transfer cross sections, one can estimate particle losses in relativistic beams due to a change in the charge state of the ions colliding with each other in the beam because of betatron oscillations.     

Variations in thermal properties of diamond under isothermal compression

State equation P(V/V ₀, T) and baric dependences of thermal properties of diamond have been obtained without any fitting parameters from the interatomic pair Mie–Lennard-Jones potential and the Einstein model of a crystal. Calculations have been performed along two isotherms (at T = 300 and 3000 K) up to P = 10000 kbar = 1000 GPa, i.e., to a relative volume of V/V ₀ = 0.5. The baric dependences have been obtained for the following characteristics: isothermal elastic modulus B _T and B'(P), isochoric heat capacity C _v and C _v ' (P), isobaric heat capacity C _p ; thermal expansion coefficient α _p and α _p ' (P); and specific surface energy σ, as well as its derivatives σ'(P) and σ'(T). It is shown that for P → ∞, functions B _T (P) and σ(P) vary linearly, functions B'(P), α _p (P), C _v (P), C _p (P) and σ'(P) tend to constants, while functions α _p '(P), C _v '(P), and difference C _p (P)–C _v (P) tend to zero. Good agreement with experimental data has been demonstrated.     

Evolution of a Modified Binomial Random Graph by Agglomeration

In the classical Erd?s–Rényi random graph G(n, p) there are n vertices and each of the possible edges is independently present with probability p. The random graph G(n, p) is homogeneous in the sense that all vertices have the same characteristics. On the other hand, numerous real-world networks are inhomogeneous in this respect. Such an inhomogeneity of vertices may influence the connection probability between pairs of vertices. The purpose of this paper is to propose a new inhomogeneous random graph model which is obtained in a constructive way from the Erd?s-Rényi random graph G(n, p). Given a configuration of n vertices arranged in N subsets of vertices (we call each subset a super-vertex), we define a random graph with N super-vertices by letting two super-vertices be connected if and only if there is at least one edge between them in G(n, p). Our main result concerns the threshold for connectedness. We also analyze the phase transition for the emergence of the giant component and the degree distribution. Even though our model begins with G(n, p), it assumes the existence of some community structure encoded in the configuration. Furthermore, under certain conditions it exhibits a power law degree distribution. Both properties are important for real-world applications.     

Charge transfer over localized states in a TlS single crystal

It is revealed that TlS single crystals exhibit a variable range hopping conduction along a normal to their natural layers at temperatures T ≤ 230 K in a dc electric field and a nonactivated hopping conduction at low temperatures in strong electric fields. Estimates are made for the density of states near the Fermi level (N _F = 2.8 × 10²⁰ eV^?1 cm^?3 and their energy spread (ΔW = 0.02 eV), the localization radius (a = 33 Å), the average jump distance in the region of activated (R _av(T) = 40 Å) and nonactivated (R _av(F) = 78 Å) hopping conduction, and also the drop in the charge carrier potential energy along the jump distance in an electric field F: eFR = 0.006 and 0.009 eV at F = 7.50 × 10³ and 1.25 × 10⁴ V/cm, respectively.     

Thermophysical study of structural phase transitions in Na<Subscript>0.95</Subscript>Li<Subscript>0.05</Subscript>NbO<Subscript>3</Subscript> solid solution

Temperature dependences of specific heat C_p(T) and coefficient of thermal expansion ;(T) for Na_0.95Li_0.05NbO₃ sodium-lithium niobate ceramic samples are investigated in the temperature range of 100–800 K. The C_p(T) and α(T) anomalies at T₃ = 310 ± 3 K, T₂ = 630 ± 8 K, and T₁ = 710 ± 10 K are observed, which correspond to the sequence of phase transitions N ? Q ? S(R) ? T2(S). The effect of heat treatment of the samples on the sequence of structural distortions was established. It is demonstrated that annealing of the samples at 603 K leads to splitting of the anomaly corresponding to the phase transition Q → R/S in two anomalies. After sample heating to 800 K, the only anomaly is observed in both the C_p(T) and ;(T) dependence. Possible mechanisms of the observed phenomena are discussed.     

Submonolayer adsorption of Na onto the Cu(110) surface: Structure and vibrational properties

The submonolayer adsorption of Na onto the Cu(110) surface is studied. At small Na coverages (Θ = 0.16–0.25 ML), the substrate surface subjected to missing-row reconstruction (1 × 2) is shown to be most stable dynamically. When the coverage increases to Θ = 0.5 ML, the unreconstructed substrate surface with a c(2 × 2) sodium adlayer becomes dynamically stable. For an analysis, we used data on the equilibrium atomic configuration, the adsorption energy, the phonon spectra, the local density of phonon states, and the polarization of localized vibrational modes. All calculations were performed using the interatomic potentials obtained in terms of the embedded-atom method. The calculated frequencies of localized vibrational modes agree well with the existing experimental data.     

Analytic properties of the effective dielectric constant of a two-dimensional Rayleigh model

Analytic properties of the dimensionless static effective dielectric constant f(p, h) of a two-dimensional Rayleigh model (p is the concentration and h is the ratio of the dielectric constants of components) are considered as a function of the complex variable h. It is shown that the only singularities of the function f(p, h) are first-order poles for real h = h _n < 0 (n = 1, 2, ...) with the condensation point h = ?1, which form an infinite discrete (countable) set. The positions of the first ten poles of the function f(p, h) and the residues at these points are calculated and represented graphically versus the concentration. Based on the results obtained, a pole-type approximate formula is proposed that describes the behavior of the function f(p, h) over a wide range of p and complex h.     

Non-Fermi liquid theory of quantum Hall effects

Within the Grassmannian U(2N)/U(N) × U(N) nonlinear σ-model representation of localization, one can study the low-energy dynamics of both a free and interacting electron gas. We study the crossover between these two fundamentally different physical problems. We show how the topological arguments for the exact quantization of the Hall conductance are extended to include the Coulomb interaction problem. We discuss dynamical scaling and make contact with the theory of variable range hopping.     

<Emphasis Type="Italic">K</Emphasis><Superscript>±</Superscript><Emphasis Type="Italic">p</Emphasis> elastic scattering in the QCD inspired eikonalized model

Based on our previous study of the QCD inspired eikonalized model for describing vector meson photoproduction, pp, and \(\bar p\) p elastic scattering at high energies, we apply the mode to high energy K ^± p elastic scattering. The total cross section σ _tot(s), differential cross section dσ/dt, the ratio of the real part to imaginary part of the forward scattering amplitude ρ(s), and nuclear slope parameter function β(s) are calculated in the model. Our results show that the theoretical prediction for σ _tot(s) is in a good agreement with the experimental data within error bars of the data. For the other theoretical predictions there are no data to test the predictive power of the model. We need the corresponding experimental data to examinate the validity of our QCD inspired eikonalized model. However, our calculations clearly show that the Odderon exchange in the process makes a significant contribution to the observable of ρ(s) and β(s). Therefore, we may conclude that there is a good opportunity to find the QCD Odderon in the K ^± p elastic scattering at high energies.     

Samarium atom yield under electron-stimulated desorption from oxidized tungsten surface

The yield of samarium (Sm) atoms under electron stimulated desorption from Sm layers adsorbed on the surface of oxidized tungsten was studied as a function of incident electron energy, surface coverage by samarium, degree of tungsten oxidation, and substrate temperature. The measurements were conducted by the time-of-flight technique with a surface ionization detector in the substrate temperature interval from 140 to 600 K. The yield vs. incident electron energy function has a resonance character. Overlapping resonance peaks of Sm atoms are observed at electron energies of 34 and 46 eV, which may be related to excitation of the Sm 5p and 5s levels. The Sm yield is a complex function of samarium coverage and substrate temperature. Sm atom peaks occur only in the Sm coverage range from 0 to 0.2 monolayers (ML), in which the yield passes through a maximum. The shape of the yield temperature dependence is a function of Sm coverage. For low Sm cover-ages (<0.07 ML), the yield decreases slowly with the temperature increasing to 270 K, after which it drops to zero at temperatures above 360 K. At higher coverages, the Sm yield passes through a maximum with increasing temperature and additional peaks appear at electron energies of 42, 54, and 84 eV, which can be assigned to excitation of the tungsten 5p and 5s levels. These peaks are most likely associated with desorption of SmO molecules, whose yield reaches a maximum at an Sm coverage of about 1 ML.     

Noncompact <Emphasis Type="Italic">u</Emphasis><Subscript>q</Subscript>(2, 1) quantum algebra: Discrete series of highest weight irreducible representations

The structure of unitary irreducible representations of the noncompact u_q(2, 1) quantum algebra that are related to a negative discrete series is examined. With the aid of projection operators for the su_q(2) subalgebra, a q analog of the Gelfand-Graev formulas is derived in the basis corresponding to the reduction u_q(2, 1) → su_q(2)×u(1). Projection operators for the su_q(1, 1) subalgebra are employed to study the same representations for the reduction u_q(2, 1) → u(1)×su_q(1, 1). The matrix elements of the generators of the u_q(2, 1) algebra are computed in this new basis. A general analytic expression for an element of the transformation brackets <U∣T>_q between the bases associated with the above two reductions (the elements of this matrix are referred to as q Weyl coefficients) is obtained for a general case where the deformation parameter q is not equal to a root of unity. It is shown explicitly that, apart from a phase, the q Weyl coefficients coincide with the q Racah coefficients for the su_q(2) quantum algebra.     

The effective Hamiltonian for copper oxides

The concentration dependence of the exchange integral for the subsystem of spin moments of copper ions J(h) = J ? J ₁ × h ? J ₂ × h ² has been calculated for the Emery model within the effective Hamiltonian obtained with due regard to intersite interactions and oxygen configurations with different numbers of holes. It is shown that allowance for the oxygen single-hole states occurring upon doping leads to additional contributions to J(h), whose intensities depend on the intersite correlations of the nearest environment of exchange-coupled copper ions.