We have studied, through ab initio calculations, the stability of 60° and 120° boron nitride nanocones containing mono and
multiple boron, nitrogen, and
carbon vacancies. The stability of the vacancies as well as the structures reconstruction mechanism have been investigated.
Our results indicate that the
stability of the cones presenting such vacancies strongly depends on growth conditions. We have also found that multiple vacancies
display formation energies that
are comparable, and in some cases, even lower to the ones presented by monovacancies. Therefore, our results allow us to conclude
that the formation energy does not
depend on the vacancy size. Finally, for 120° cones, we can verify that the stability of the boron and nitrogen vacancies
depends on the position where the atom has
been removed. 相似文献
The electronic structure and specific features of the structure of nonstoichiometric cobaltite LixNayCoO2 (x = 0.42, y = 0.36) have been studied comprehensively. The calculated multiplet for the lowspin state of the Co3+ ion agrees with the experimental spectra. It has been established using X-ray absorption spectra measured in the total photoelectric
effect yield and total fluorescence yield modes that the LixNayCoO2 cobaltite is stoichiometric with respect to the alkali metal near its surface and is defective inside. It has been demonstrated
that the charge compensation in the case of an alkali metal deficit in LixNayCoO2 is due to holes in O 2p states. 相似文献
In this paper, we report an enhancement in ionic conductivity in a new nano-composite solid polymer electrolyte namely, (PEG)x LiBr: y(SiO2). The samples were prepared, characterized, and investigated by XRD, IR, NMR, and impedance spectroscopy. Conductivity as
a function of salt concentration shows a double peak. Five weight percent addition of silica nanoparticles increases the ionic
conductivity by two orders of magnitude. Conductivity exhibits an Arrhenius type dependence on temperature. IR study has shown
that the existence of nanoparticles in the vicinity of terminal O―H group results in a shift in IR absorption frequency and
increase in amplitude of vibration of the terminal O―H group. This might lead to an enhancement in conductivity due to increased
segmental motion of the polymer. 7Li NMR spectroscopic studies also seem to support this. Thus addition of nanoparticle inert fillers still seems to be a promising
technique to enhance the ionic conductivity in solid polymer electrolytes. 相似文献
Optical properties of amorphous nonstoichiometric tantalum-oxide films of variable composition (TaOx, x = 1.94–2.51) in the spectral range of 1.12–4.96 eV, obtained by ion-beam sputtering-deposition of metallic tantalum at different partial oxygen pressures (0.53–9.09 × 10–3 Pa), have been investigated. It is shown by spectral ellipsometry that the character of dispersion of the absorption coefficient and refractive index in TaOx of variable composition suggests that light-absorbing films with dispersion similar to that in metals are formed at oxygen pressures in the growth chamber below 2.21 × 10–3 Pa, whereas transparent films with dielectric dispersion are formed at pressures above 2.81 × 10–3 Pa. According to the data of quantumchemical simulation, the absorption peak at a photon energy of 4.6 eV in TaOx observed in the absorptioncoefficient dispersion spectrum is due to oxygen vacancy. The peak in the Raman-scattering spectra of TaOx films with metallic dispersion at frequencies of 200–230 cm–1 is presumably related to tantalum nanoclusters. 相似文献
The optical characteristics of nickel films deposited on Si(100) substrates by vacuum thermal evaporation have been studied.
The thickness and optical constants of the films are determined using monochromatic zero ellipsometry, while the inverse problems
are solved within the three-layer optical model of the samples. It is shown that thermal annealing leads to a change in the
optical constants of nickel films in the heating-temperature range of 500–900°C. Boron carbonitride layers deposited on silicon
substrates with a nickel sublayer are analyzed within multilayer optical models, which make it possible to determine the refractive
index and absorption coefficient distributions along the thickness of the synthesized Si(100)/Ni/BCxNy structure. 相似文献
In this work, we have successfully synthesized the S/N dual-doped carbon nanosheets which are strongly coupled with CoxOy nanoparticles (SNCC) by calcinating cobalt/dithizone complex precursor following KOH activation. The SNCC as anode shows the wonderful charge capacity of 1200 mAh g?1 after 400th cycles at 1000 mA g?1 for Li-ion storage. The superior electrochemical properties illustrate that the SNCC can be a candidate for high-performance anode material of lithium-ion batteries (LIBs) because of the facile preparation method and excellent performance. Significantly, we also discuss the mechanism for the SNCC from the strong synergistic effect perspective. 相似文献
Motivated by recent experimental results and ongoing measurements, we review the chiral perturbation theory prediction for
decays. Special emphasis is given to the stability of the inner bremsstrahlung-dominated relative branching ratio versus the Ke3 form factors, and on the separation of the structure-dependent amplitude in differential distributions over the phase space. For the structure-dependent terms, an assessment of the order p6 corrections is given, in particular, a full next-to-leading order calculation of the axial component is performed. The experimental analysis of the photon energy spectrum is discussed, and other potentially useful distributions are introduced.Received: 9 December 2004, Published online: 21 February 2005PACS:
13.20.Eb, 11.30.Rd, 12.39.Fe 相似文献
The hierarchical structure of fermion masses of the Standard Model is explained in split fermion models by localizing the
fermions at different points in an extra dimension. We consider split fermion models with two bulk scalars compactified on an orbifold. In the static case we find analytical expression for the localizer. We also address the issue of stability of the localizer.
We also find exact solutions for the fermion zero modes. We explore the parameter space of the model. We find ample opportunity
for construction of phenomenologically viable theories exist. 相似文献
Metal nanoparticles have been combined with magnet metal–organic frameworks (MOFs) to afford new materials that demonstrate an efficient catalytic degradation, high stability, and excellent reusability in areas of catalysis because of their exceptionally high surface areas and structural diversity. Magnetic MxOy@N-C (M = Fe, Co, Mn) nanocrystals were formed on nitrogen-doped carbon surface by using 8-hydroxyquinoline as a C/N precursor. The Co@N-C, MnO@N-C, and Fe/Fe2O3@N-C catalysts were characterized by X-ray diffraction (XRD), Raman, scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), N2 adsorption/desorption, and X-ray photoelectron spectroscopy (XPS). The catalytic performances of catalysts were thoroughly investigated in the oxidation of aniline solution based on sulfate radicals (SO4?.) toward Fenton-like reaction. Magnetic MxOy@N-C exhibits an unexpectedly high catalytic activity in the degradation of aniline in water. A high magnetic MxOy@N-C catalytic activity was observed after the evaluation by aniline degradation in water. Aniline degradation was found to follow the first-order kinetics, and as a result, various metals significantly affected the structures and performances of the catalysts, and their catalytic activity followed the order of Co > Mn > Fe. The nanoparticles displayed good magnetic separation under the magnetic field.
The optical properties of GeOx film and GeOx/SiO2 multilayer heterostructures (with thickness of GeOx layers down to 1 nm) were studied with the use of Raman scattering and infrared spectroscopy, ellipsometry and photoluminescence spectroscopy including temperature dependence of photoluminescence. The observed photoluminescence is related to defect (dangling bonds) in GeOx and interface defects for the case of GeOx/SiO2 multilayer heterostructures. From analysis of temperature dependence of photoluminescence intensity, it was found that rate of nonradiative transitions in GeOx film has Berthelot type, but anomalous deviations from Berthelot type temperature dependence were observed in temperature dependences of photoluminescence intensities for GeOx/SiO2 multilayer heterostructures. 相似文献
We present a detailed numerical study of the Ke3 decays to
in chiral perturbation theory with virtual photons and leptons. We describe the extraction of the CKM matrix element |Vus| from the experimental Ke3 decay parameters. We propose a consistency check of the K + e3 and K0e3 data that is largely insensitive to the dominating theoretical uncertainties, in particular the contributions of
. Our analysis is highly relevant in view of the recent high statistics measurement of the K + e3 branching ratio by E865 at Brookhaven which does not indicate any significant deviation from CKM unitarity but rather a discrepancy with the present K0e3 data.Received: 22 January 2004, Published online: 30 April 2004Work supported in part by IHP-RTN, Contract No. HPRN-CT2002-00311 (EURIDICE) and by Acciones Integradas, Project No. 19/2003 (Austria), HU2002-0044 (MCYT, Spain) 相似文献
LSDA + U + SO calculations of the electronic structure of helicoidal Fe1 - xCoxSi ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature TC and chiral fluctuations of the local magnetization at T > TC. The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near TC have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature TS). 相似文献
Structure of smooth hydrocarbon CDx films with a high deuterium ratio x ~ 0.5 redeposited from T-10 tokamak D-plasma discharges (NRC Kurchatov Institute, Moscow) has been studied. For the first time, small and wide angle X-ray scattering technique using synchrotron radiation and neutron diffraction have been employed. A fractal structure of CDx films is found to consist of mass-fractals with rough border, surface fractals (with rough surface), plane scatterers and linear chains forming a branched and highly cross-linked 3D carbon network. The found fractals, including sp2 clusters, are of typical size ~1.60 nm. They include a C13 fragment consisting of three interconnected aromatic rings forming a minimal fractal sp2 aggregate 9 × C13. These graphene-like sp2 clusters are interconnected and form a 3D lattice which can be alternatively interpreted as a highly defective graphene layer with a large concentration of vacancies. The unsaturated chemical bonds are filled with D, H atoms, linear sp2 C=C, C=O, and sp3 structural elements like C-C, C-H(D), C-D2,3, C-O, O-H, COOH, CxD(H)y found earlier from the infrared spectra of CDx films, which are binding linear elements of a carbon network. The amorphous structure of CDx films has been confirmed by the results of earlier fractal structure modeling, as well as by researches with X-ray photoelectron spectroscopy which allow finding a definite similarity with the electron structure of their model analogues — polymeric a-C:H and a-C:D films with a disordered carbon network consisting of atoms in sp3 + sp2 states. 相似文献
The conditions for the existence of discrete breathers (DBs) in biatomic crystals of AB and A3B composition are established, and their properties are studied by means of molecular mechanics using the examples of CuAu and Pt3Al, respectively. The phonon spectra of the crystals are analyzed, and a gap in the phonon spectrum of CuAu is obtained via considerable homogeneous elastic strain. There is a gap in the phonon spectrum of the Pt3Al crystal at zero strain, due to the considerable difference between the atomic weights of its components. The frequencies at which discrete breathers can exist in the considered crystals are determined. The energy localized on different types of DBs is estimated. The propagation of a current pulse through Pt3Al resulting in the excitation of DBs with mild nonlinearity is simulated. 相似文献
The magnetorefractive effect in Fe(tx, Å)/Cr(10 Å) samples grown by molecular-beam epitaxy with a variable thickness of the iron layer (superlattices, cluster-layered nanostructures) has been studied in the IR region (λ = 2–13 µm) in s and p polarizations of light. The magnetoresistive effect in a dc magnetic field, H ≤ 32 kOe, has been measured on the same samples. The iron layer thickness required for the magnetorefractive response to appear has been found to be tFe ≥ 3 Å. The correlation between the magnitude of the magnetorefractive effect in the mid-IR region and magnetoresistance has been discussed. 相似文献
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and
thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type AxB1-xC can be realized by alloying of two pure compound semiconductor materials AC and BC, which allows for a continuous tuning
of their absorption and emission spectrum with the concentration x. We use the single-particle energies and wave functions calculated
from a multiband sp3 empirical tight-binding model in combination with the configuration
interaction scheme to calculate the optical properties of
CdxZn1-xSe nanocrystals with a spherical shape. In contrast to common mean-field approaches like the virtual crystal approximation
(VCA), we treat the disorder on a microscopic level by taking into account a finite number of realizations for each size and
concentration.
We then compare the results for the optical properties with recent experimental data and calculate the optical bowing coefficient
for further sizes. 相似文献
Recent results from OKA setup concerning form factor studies in Ke3 decay are presented. About 5.25 M events obtained for decays of 17.7 GeV/cK+ are selected for the analysis. The linear and quadratic slopes for the decay form factor f+(t) are measured: λ'+ = 2.95 ± 0.022 ± 0.018 × 10 -2 for the linear slope fit and λ+ = 2.611 ± 0.035 ± 0.028 × 10 -2, λ"+ = 1.91 ± 0.19 ± 0.14 × 10 -3 for the quadratic one. The scalar and tensor contributions are compatible with zero. Several alternative parametrizations are tried: the Pole fit parameter is found to be MV = 891 ± 3 MeV; the parameter of the dispersive parametrization is measured to be Λ+ = 2.458 ± 0.018 × 10-2. 相似文献
The elastic moduli and elastic constants of the ternary semiconductor alloy AlyGa1-yAs at finite temperature have been investigated using the statistical moment method. The Young, shear, bulk moduli and elastic constants C11, C12, C44 of the zinc-blende AlyGa1?yAs crystal are calculated as functions of Al composition and temperature. Numerical calculations have been performed and compared with those of the experimental and other theoretical results showing the reasonable agreements. Our study shows that elastic moduli and C11, C12 constants of zinc-blende AlyGa1?yAs alloy are decreasing functions of the temperature and Al composition; C44 constant is a decreasing function of the Al composition. 相似文献