The properties of the Pt6/BaO(1 0 0) interface and NO adsorption at the interface

The properties of the Pt₆/BaO(1 0 0) interface and NO adsorption at the interface are studied using the first-principles methods based on density functional theory. It is found that strong interaction between Pt atoms and surface O atoms is responsible for the stability of the interface. The interaction of NO gas molecule and the Pt₆/BaO(1 0 0) interface showed that the NO molecule prefers to be bound to the Pt atom of the supported Pt cluster with its N-moiety.     

Fabrication of polyaniline/ heterojunction structure using plasma enhanced polymerization technique

The work reports on the fabrication of a p–n heterojunction structure comprised of polyaniline (PANI) and TiO₂ nanoparticles. PANI was deposited by plasma enhanced polymerization on TiO₂ thin film substrates. The structural and the crystalline properties demonstrated the coherence and the substantive interaction of the plasma polymerized PANI molecules with the TiO₂ nanoparticle thin film. The UV–Vis studies of PANI/TiO₂ thin film supported the internalization of PANI with TiO₂ nanoparticles due to π–π^* transition of the phenyl rings with the lone pair electrons () of the nitrogen atom present in the PANI molecules. The I–V characteristics of the PANI/TiO₂ heterojunction structure were obtained in the forward and the reverse biased at applied voltage ranging from −1 V to +1 V with a scan rate of 2 mV/s. The proficient current in the PANI/TiO₂ heterojunction structure was attributed to the well penetration of PANI molecules into the pores of the TiO₂ nanoparticle thin film. The I–V characteristics ensured an efficient charge movement at the junction of PANI/TiO₂ interface and thus, behaved as a typical ohmic system.     

Aluminium adsorption on Ir(1 1 1) at a quarter monolayer coverage: A first-principles study

We present an ab initio density-functional study for aluminium adsorption on Ir(1 1 1) at high symmetry sites, namely, the fcc-, hcp-hollow, top and bridge sites. In each case, we calculate the atomic geometry, average binding energy, work function, and surface dipole moment at the coverage of 0.25 monolayer. We find the favourable structure to be Al at threefold hcp-hollow site, with a corresponding binding energy of 4.46 eV. We present and compare the electronic properties of the two lowest energy structures, i.e., at the threefold hollow sites and discuss the nature of the Al-Ir bond and binding site preference. In particular, we observe a large hybridization of Al-3s, 3p and Ir-5d states near Fermi level, forming an inter-metallic bonds. This results in a significant electron transfer from the Al atoms to the Ir(1 1 1) substrate, inducing an outward pointing surface dipole moment and a large decrease in the work function of 1.69 eV for Al in the hcp-hollow site. Compared to the fcc-hollow site, adsorption in the hcp-hollow site results in a lower density-of-states at the Fermi level, as well as a greater hybridization in the bonding states.     

Structural and optical properties of thermally evaporated thin films

Chalcogenide glass Se₅₅Ge₃₀As₁₅ have amorphous structure in both as-deposited and annealed conditions. The optical properties of the as-deposited and annealed films were studied using spectrophotometric measurements of transmittance, T(λ), and reflectance, R(λ), at normal incidence of light in the wavelength range 200–2500 nm. Neither annealing temperature nor film thickness can influence spectral response on refractive index and absorption index of films. The type of electronic transition responsible for optical properties is indirectly allowed transition with energy gap of 1.94 eV and phonon energy of 40 meV. The dispersion of the refractive index is discussed in terms of the single oscillator Wemple–Didomenico (WD) model. The width of band tails of localized states into the gap (ΔE), the single oscillator energy (E_o), the dispersion energy (E_d), the optical dielectric constant (ε_∞), the lattice dielectric constant (ε_L), the plasma frequency (ω_p) and the free charge carrier concentration (N) were estimated.     

Effect of the -function potential on the electron transport in a magnetic nanostructure

In this paper, the spin-dependent electron transport is studied in detail in a magnetic nanostructure with a δ-function potential. It is shown that the large spin-polarization can be achieved in such a device, and the degree of the spin-polarization strongly depends on the height of the δ-function potential. It is also shown that the conductance-polarization apparently has the bigger oscillatory magnitudes with the height of δ-function potential increasing. These interesting features will be more helpful for developing new types of devices.     

Data assimilation for the Navier–Stokes- equations

The well-posedness of the data assimilation problem for the Navier–Stokes-α equations on a bounded three-dimensional domain is investigated. The data assimilation procedures under consideration are the adjoint method of variational data assimilation (4D-Var) and the method of continuous data assimilation. Concerning the adjoint method the existence of optimal initial conditions with respect to an observation-dependent cost functional is proven, the optimizers are characterized by a first-order necessary condition involving the adjoint linearized Navier–Stokes-α equations and conditions for the uniqueness of the initial conditions are given. Well-posedness of the continuous data assimilation problem is proven and convergence rates in terms of observational resolution are provided.     

Cold nuclear matter effects on production: Intrinsic and extrinsic transverse momentum effects

Cold nuclear matter effects on J/ψ production in proton–nucleus and nucleus–nucleus collisions are evaluated taking into account the specific J/ψ-production kinematics at the partonic level, the shadowing of the initial parton distributions and the absorption in the nuclear matter. We consider two different parton processes for the -pair production: one with collinear gluons and a recoiling gluon in the final state and the other with initial gluons carrying intrinsic transverse momentum. Our results are compared to RHIC observables. The smaller values of the nuclear modification factor R_AA in the forward rapidity region (with respect to the mid rapidity region) are partially explained, therefore potentially reducing the need for recombination effects.     

Effect of the -doping on the electron transport in a structure modulated by the magnetic barriers

The effect of the δ-doping on the electron transport has been theoretically studied in a structure modulated by the magnetic barriers. The results show that the transmission probability and the electron conductance can be dramatically suppressed by the weight of the δ-doping. However, the spin-injection efficiencies are obviously enhanced. In addition, the transmission probability and the spin-polarization both show a periodic profile with the increase of L₂. These interesting features will be more helpful for developing new types of devices.     

Dramatic change of optical properties at a quantum critical point in the heavy fermion system

Optical properties of have been studied via infrared spectroscopy. For x>0.3, a hump in the optical conductivity σ₁ is observed at about 0.2 eV, resulting from strong hybridization between conduction electrons and Ce 4-f electronic states. For x0.3, in contrast, no such hump is observed. The low frequency plasmon indicating the existence of heavy particles is also observed below coherence temperature T^* for x>0.3.     

Phase transitions in the quantum Hall liquid in a quantum wire

Two scenarios for the collapse of the ν=1 quantum Hall liquid (QHL) state, with the effective quantum wire (QW) width defined by the Fermi vector k_F, are studied. Here, ν for the QW is defined as the filling factor of Landau levels (LL) at the center of the QW. In the first one there is no electron redistribution at critical magnetic field , where the Fermi energy, E_F, coincides with the bottom of the empty upper spin-split LL. For the ν=1 state is unstable due to exchange-correlation effects and lateral confinement. In the second scenario, a transition to the ν=2 state occurs, with much smaller width, at . The latter scenario is analyzed in the Hartree–Fock approximation (HFA). Here the Hartree contribution to the total energy affects drastically due to strong electron redistribution in the QW. In both scenarios, the exchange-enhanced g-factor is suppressed at B_cr. The critical fields, activation energy, and optical g-factor obtained in the first scenario are very close to the measured ones.     

Low-temperature growth and properties of flower-shaped - Ni(OH)2 and NiO structures composed of thin nanosheets networks

Flower-shaped β- Ni(OH)₂ structures composed of thin nanosheet networks have been synthesized via the simple aqueous solution route by using nickel chloride and ammonium hydroxide at 65 C in 4 h. The general morphological observations revealed that the flowers are composed of thin nanosheets which were connected to each other in such a manner that they form network-like morphologies. Moreover, single-crystalline flower-shaped NiO structures composed of thin nanosheets were also obtained by thermal decomposition of flower-shaped β- Ni(OH)₂ structures. The shape of nanosheet networks in β- Ni(OH)₂ was sustained after thermal decomposition to NiO however, some broken nanosheets were also observed from the flower-shaped structures of NiO. The as-prepared products were characterized by X-ray powder diffraction (XRD), field emission scanning electron microscope (FESEM), transmission electron microscope (TEM), high-resolution TEM (HRTEM), Fourier transform infrared spectroscopy (FTIR), and Thermogravimetric analysis (TGA).     

Ab initio study of the chemical states of water on Cr2O3(0 0 0 1): From the isolated molecule to saturation coverage

The reactivity of the (0 0 0 1)-Cr–Cr₂O₃ surface towards water was studied by means of periodic DFT + U. Several water coverages were studied, from 1.2H₂O/nm² to 14.1H₂O/nm², corresponding to ¼, 1, 2 and 3 water/Cr at the (0 0 0 1)-Cr₂O₃ surface, respectively. With increasing coverage, water gradually completes the coordination sphere of the surface Cr atoms from 3 (dry surface) to 4 (1.2 and 4.7H₂O/nm²), 5 (9.4H₂O/nm²) and 6 (14.1H₂O/nm²). For all studied coverages, water replaces an O atom from the missing above plane. At coverages 1.2 and 4.7H₂O/nm², the Cr–O_s (surface oxygen) acid–base character and bond directionality govern the water adsorption. The adsorption is molecular at the lowest coverage. At 4.7H₂O/nm², molecular and dissociative states are isoenergetic. The activation energy barrier between the two states being as low as 12 kJ/mol, allowing protons exchanges between the OH groups, as evidenced by ab inito molecular dynamics at room temperature. At coverages of 9.4 and 14.1H₂O/nm², 1D- (respectively, 2D-) water networks are formed. The resulting surface terminations are –Cr(OH)₂ and –Cr(OH)₃– like, respectively. The increased stability of those terminations as compared to the previous ones are due to the stabilization of the adsorbed phase through a H-bond network and to the increase in the Cr coordination number, stabilizing the Cr (t_2g) orbitals in the valence band. An atomistic thermodynamic approach allows us to specify the temperature and water pressure domains of prevalence for each surface termination. It is found that the –Cr(OH)₃-like, –Cr(OH)₂ and anhydrous surfaces may be stabilized depending on (T, P) conditions. Calculated energies of adsorption and OH frequencies are in good agreement with published experimental data and support the full hydroxylation model, where the Cr achieves a 6-fold coordination, at saturation.     

Interrelation between electronic structure and interatomic distances for compounds

The heat capacity was studied for LaMn₂Si₂, La_0.75Y_0.25Mn₂Si₂, La_0.7Y_0.3Mn₂Si₂, YMn₂Si₂ and LaFe₂Si₂ isostructural intermetallic compounds in the temperature range 1.8–360 K. The electronic, magnetic and lattice contributions to the heat capacity of the compounds were determined and analyzed. The interrelation was found between values of the electronic contribution to the heat capacity (density of states at the Fermi level) and crystal lattice parameters of R(Mn,Fe,Ni)₂Si₂ compounds. The electronic contribution and the density of states at Fermi level increase with increasing lattice parameters of the compounds. The change of interlayer Mn–Mn exchange interactions with change of Y concentration in La_1-xY_xMn₂Si₂ compounds is not accompanied by considerable changes in the electronic contribution to the heat capacity and density of states at the Fermi level. The performed analysis of the magnetic contribution shows that no essential differences exist between the behavior of the heat capacity of the compounds with d_Mn–Mnd_c and with d_Mn–Mn<d_c upon various types of the magnetic phase transitions.     

Optical intersubband transitions in double Si -doped GaAs under an applied magnetic field

For different applied magnetic fields, the intersubband transitions of double Si δ-doped GaAs structures is theoretically investigated for a uniform donor distribution. The electronic structure has been calculated by solving the Schrödinger and Poisson equations self-consistently. It is found that the intersubband optical absorption and mobility are sensitive to the applied magnetic field: for all allowed intersubband transitions the intersubband absorption spectra show blueshifts. The results open the possibility to design devices for use as optical filters controlled by an applied magnetic field, depending on the δ-doped structure. It is hoped that these results will provide important improvement in device applications, for a suitable choice of magnetic field.     

Transport properties of single crystal

Transport properties of BaNi₂P₂ single crystals prepared by high-pressure synthesis method have been investigated. The temperature dependence of the resistivity is that of a typical metal with the anisotropy ratio ρ/ρ of 6.3 and suggests that electron–phonon interaction dominates the scattering mechanism. We have also found that the Hall effect and the magnetoresistance can be explained by a two-carrier model which is consistent with a multiple-band structure with both hole and electron characters.     

Surface restructuring process on a Ag/Ge(0 0 1) surface studied by photoelectron spectroscopy

The atomic structure and charge distribution of Ag adsorbed Ge(0 0 1) surfaces have been investigated by means of Ge 3d core- and Ag 4d core-levels photoelectron spectroscopy. A mono-atomic layer of Ag was deposited on the clean Ge(0 0 1) c(4×2) surface at 80 K. The Ge 3d spectrum measured at 80 K was deconvoluted into two surface components, which is consistent with the previously proposed Ag ad-dimer model. After annealing the surface at room temperature, the rearrangement of the charge distribution was revealed to include electron transfer from Ge to Ag in conjunction with the surface restructuring process by the annealing.     

Tetra-σ bonding adsorption of pyridine on Si(1 0 0)-2 × 1

We studied adsorption of pyridine on Si(1 0 0) at room temperature using high resolution photoemission spectroscopy (PES) and near edge X-ray adsorption fine structure (NEXAFS) in the partial electron yield (PEY) mode. The Si 2p, C 1s, N 1s spectra of pyridine on Si(1 0 0) showed that pyridine is chemisorbed on Si(1 0 0)-2 × 1 through the formation of the tetra-σ-bonded structure with the N atom and three C atoms. NEXAFS was conducted to characterize the adsorption geometry of pyridine on Si(1 0 0). The π* orbital of CC bond showed a good angle dependence in C K-edge NEXAFS spectra, and we were able to estimate the adsorption angle between chemisorbed pyridine of CC bond and the Si(1 0 0) surface using an analytical solution of NEXAFS intensity. We find the coexistence of two different tight bridges with the adsorption angles 42 ± 2° and 45 ± 2° with almost equal abundance.     

system with chiral SU(3) effective interaction

The K⁻pp system is investigated using a variational approach with realistic two-body interactions: the Argonne v18 NN potential and an energy dependent effective interaction derived from chiral SU(3) coupled-channel dynamics. Uncertainties in subthreshold extrapolations of the interaction are considered. A weakly bound K⁻pp state is found, with a binding energy B=(19±3) MeV substantially smaller than suggested in previous calculations. The decay width Γ(K⁻pp→πΣN) is estimated to range between about 40 and 70 MeV.     

A theoretical overview of hypernuclear weak decay

The physics of the weak decay of hypernuclei is briefly reviewed from a theoretical point of view. Special regard is devoted to the recent progress concerning the determination of the non-mesonic decay widths and the asymmetry parameters. Convincing evidence has been achieved for a solution of the long-standing puzzle on the ratio Γ_n/Γ_p. Very recently, it has been shown that the exchange of a ππ pair in the weak mechanism plays a crucial role in explaining the discrepancies between theory and experiment on the decay asymmetries.     

Second-order eikonal corrections for

The first-order eikonal approximation is frequently adopted in interpreting the results of A(e,e^′p) measurements. Glauber calculations, for example, typically adopt the first-order eikonal approximation. We present an extension of the relativistic eikonal approach to A(e,e^′p) which accounts for second-order eikonal corrections. The numerical calculations are performed within the relativistic optical model eikonal approximation. The nuclear transparency results indicate that the effect of the second-order eikonal corrections is rather modest, even at Q²≈0.2 (GeV/c)². The same applies to polarization observables, left–right asymmetries, and differential cross sections at low missing momenta. At high missing momenta, however, the second-order eikonal corrections are significant and bring the calculations in closer agreement with the data and/or the exact results from models adopting partial-wave expansions.