STUDIES ON DEFECT STRUCTURE AND CATALYTIC PROPERTIES OF SN-MO OXIDES

The present work is devoted to the studies on relationship of structure and activity of Sn-Mo oxides by using XRD, ESR, IR, XPS, TEM and SEM. Eight samples with Mo/(Mo + Sn) rations: 0.0, 0.1, 0.2, 0.4, 0.6, 0.8, 0.9, 1.0 were prepared. On the basis of structure characterization, Sn-Mo oxides can be divided into three groups: Catalysts I with Mo/(Mo + So) less-than-or-equal-to 0.2, Catalysts II with 0.2 < Mo/(Mo + Sn) < 0.8, and catalysts III with Mo/(Mo + Sn) greater-than-or-equal-to 0.8. The solid solution of Mo5+ in tin oxide was formed and the cation vacancy was formed in catalysts I. The solid solution of Sn4+ in molybdenum oxide was formed in catalysts III. The lattice oxygen in catalysts III has higher mobility and reactivity than that in catalysts I. The catalysts III showed higher activity but lower selectivity than that of catalysts I.

SIMULATION OF THE OXYGEN-ATOM VACANCY IN THE HIGH-TEMPERATURE SUPERCONDUCTOR TIBA2CAN-1CUNO2N+2.5(N = 1)

These simulation calculations for the oxygen-atom vacancy in the high temperature superconductor TlBa2Ca(n-1)Cu(n)O2n+2.5(n = 1) have been performed by means of the tight-binding approximation based on the EHMO method. The results indicate that the effect of the oxygen-atom vacancy on the charge distributions at the Tl-, Ba-, Cu- and O-atom sites is appreciably different and that there may exist two kinds of Cu cation with different net charges (approximately + 3.0 or approximately + 1.0) due to the oxygen-atom vacancy in the lattice. The electric field gradient at the site of the oxygen-atom vacancy has been calculated. The position of the oxygen-atom vacancy which favours the high temperature superconductivity of TlBa2Ca(n-1)Cu(n)O2n+2.5(n = 1) has been discussed.

Vacancy clusters in ultrafine grained Al by severe plastic deformation

Bulk nanostructured metals are often formed via severe plastic deformation (SPD). The dislocations generated during SPD evolve into boundaries to decompose the grains. Vacancies are also produced in large numbers during SPD, but have received much less attention. Using transmission electron microscopy, here we demonstrate a high density of unusually large vacancy Frank loops in SPD-processed Al. They are shown to impede moving dislocations and should be a contributor to strength. (C) 2007 American Institute of Physics.

First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy V-Pb(2-) with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing V-Pb(2-) exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 run) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 run absorption bands are related to the existence of V-Pb(2-) in the PbMoO4 crystal.

Effects of ginkgo biloba extract on cation currents in rat ventricular myocytes

Ginkgo biloba extract (GBE), a valuable natural product for cerebral and cardiovascular diseases, is mainly composed of two classes of constituents: terpene lactones (e.g., ginkgolide A and B, bilobalide) and flavone glycosides (e.g., quercetin and kaempferol). Its electrophysiological action in heart is yet unclear. In the present study, using whole-cell patch clamp technique, we investigated electrophysiological effects of GBE on cation channel currents in ventricular myocytes isolated from rat hearts. We found that GBE 0.01-0.1% inhibited significantly the sodium current (I-Na), L-type calcium current (I-Ca) and transient outward potassium current (IKto) in a concentration-dependent manner. Surprisingly, its main ingredients, ginkgolide A (GB A), ginkgolide B (GB B) and bilobalide (GB BA) at 0.1 mM did not exhibit any significant effect on these cation channel currents. These results suggested that GBE is a potent non-selective cation channel modulator in cardiaomyocytes. Other constituents (rather than GB A, GB B and GB BA) might be responsible for the observed inhibitory effects of GBE on cation channels. (C) 2004 Elsevier Inc. All rights reserved.

Defects in gallium nitride nanowires: First principles calculations

Atomic configurations and formation energies of native defects in an unsaturated GaN nanowire grown along the [001] direction and with (100) lateral facets are studied using large-scale ab initio calculation. Cation and anion vacancies, antisites, and interstitials in the neutral charge state are all considered. The configurations of these defects in the core region and outermost surface region of the nanowire are different. The atomic configurations of the defects in the core region are same as those in the bulk GaN, and the formation energy is large. The defects at the surface show different atomic configurations with low formation energy. Starting from a Ga vacancy at the edge of the side plane of the nanowire, a N-N split interstitial is formed after relaxation. As a N site is replaced by a Ga atom in the suboutermost layer, the Ga atom will be expelled out of the outermost layers and leaves a vacancy at the original N site. The Ga interstitial at the outmost surface will diffuse out by interstitialcy mechanism. For all the tested cases N-N split interstitials are easily formed with low formation energy in the nanowires, indicating N-2 molecular will appear in the GaN nanowire, which agrees well with experimental findings.

Investigation of oxygen vacancy and interstitial oxygen defects in ZnO films by photoluminescence and x-ray photoelectron spectroscopy

ZnO films prepared at different temperatures and annealed at 900 degrees C in oxygen are studied by photoluminescence (PL) and x-ray photoelection spectroscopy (XPS). It is observed that in the PL of the as-grown films the green luminescence (GL) and the yellow luminescence (YL) are related, and after annealing the GL is restrained and the YL is enhanced. The O 1s XPS results also show the coexistence of oxygen vacancy (Vo) and interstitial oxygen (O-i) before annealing and the quenching of the V-o after annealing. By combining the two results it is deduced that the GL and YL are related to the V-o and O-i defects, respectively.

Nitrogen vacancy scattering in GaN grown by metal-organic vapor phase epitaxy

Electron mobility limited by nitrogen vacancy scattering was taken into account to evaluate the quality of n-type GaN grown by metal-organic vapor phase epitaxy. Two assumptions were made for this potential for the nitrogen vacancy (1) it acts in a short range, and (2) does not diverge at the vacancy core. According to the above assumptions, a general expression to describe the scattering potential U(r) = - U-0 exp[- (r/beta)(n)], (n = 1, 2,...,infinity) was constructed, where beta is the potential well width. The mobilities for n = 1, 2, and infinity were calculated based on this equation, corresponding to the simple exponential, Gaussian and square well scattering potentials, respectively. In the limiting case of kbeta << 1 (where k is the wave vector), all of the mobilities calculated for n = 1, 2, and infinity showed a same result but different prefactor. Such difference was discussed in terms of the potential tail and was found that all of the calculated mobilities have T-1/2 temperature and beta(-6) well width dependences. A mobility taking account of a spatially complicate scattering potential was studied and the same temperature dependence was also found. A best fit between the calculated results and experimental data was obtained by taking account of the nitrogen vacancy scattering. (C) 2002 Elsevier Science Ltd. All rights reserved.

Gallium vacancy and the residual acceptor in undoped GaSb studied by positron lifetime spectroscopy and photoluminescence

Positron lifetime, photoluminescence (PL), and Hall measurements were performed to study undoped p-type gallium antimonide materials. A 314 ps positron lifetime component was attributed to Ga vacancy (V-Ga) related defect. Isochronal annealing studies showed at 300 degreesC annealing, the 314 ps positron lifetime component and the two observed PL signals (777 and 797 meV) disappeared, which gave clear and strong evidence for their correlation. However, the hole concentration (similar to2x10(17) cm(-3)) was observed to be independent of the annealing temperature. Although the residual acceptor is generally related to the V-Ga defect, at least for cases with annealing temperatures above 300 degreesC, V-Ga is not the acceptor responsible for the p-type conduction. (C) 2002 American Institute of Physics.

Impurity-free vacancy diffusion technique for InGaAsP/InP multiple quantum well laser structure

Bandgap tuning of the InGaAsP/InP multiple quant um well (MQW) laser structure by the impurity-free vacancy diffusion (IFVD) is investigated using photoluminescence. It has been demonstrated that the effects of the plasma bombardment to the:sample surface involved in the IFVD technique can enhance the intermixing of the InGaAsP/InP MQW laser structure. The reliability of the IFVD technique, particularly the effects of the surface decomposition and the intrinsic defects formed in the growth or preparation of the wafer, has been discussed.

Nitrogen vacancy scattering in n-GaN grown by metal-organic vapor phase epitaxy

Electron mobility limited by nitrogen vacancy scattering was taken into account to evaluate the quality of n-type GaN grown by metal-organic vapor phase epitaxy. The nitrogen vacancy scattering potential used for our mobility calculation has to satisfy two requirements: such potential is (1) spatially short range, and (2) finite and not divergent at the vacancy core. A square-well potential was adopted to calculate the mobility, because it satisfies not only these two requirements, but also simplifies the calculation. As a result, the estimated mobility shows a T-1/2 temperature dependence, and is very sensitive to the potential well width. After introducing the nitrogen vacancy scattering, we obtained the best fitting between the calculated and experimental results for our high quality sample, and it was found that the measured mobility is dominated by ion impurity and dislocation scatterings at the low temperatures, but dominated by optical phonon and nitrogen vacancy scatterings at the high temperatures. (C) 2000 American Institute of Physics. [S0003-6951(00)04112-7].

Ab initio calculations for the neutral and charged O vacancy in sapphire

The energetics, lattice relaxation, and the defect-induced states of st single O vacancy in alpha-Al2O3 are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The supercell model with 120 atoms in a hexagonal lattice is sufficiently large to give realistic results for an isolated single vacancy (square). Self-consistent calculations are performed for each assumed configuration of lattice relaxation involving the nearest-neighbor Al atoms and the next-nearest-neighbor O atoms of the vacancy site. Total-energy data thus accumulated are used to construct an energy hypersurface. A theoretical zero-temperature vacancy formation energy of 5.83 eV is obtained. Our results show a large relaxation of Al (O) atoms away from the vacancy site by about 16% (8%) of the original Al-square (O-square) distances. The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are sensitive to the degree of relaxation. The defect state wave functions are found to be not so localized, but extend up to the boundary of the supercell. Defect-induced levels are also found in the valence-band region below the O 2s and the O 2p bands. Also investigated is the case of a singly occupied defect level (an F+ center). This is done by reducing both the total number of electrons in the supercell and the background positive charge by one electron in the self-consistent electronic structure calculations. The optical transitions between the occupied and excited states of the: F and F+ centers are also investigated and found to be anisotropic in agreement with optical data.

ELECTRON-STATES OF A VACANCY IN THE CORE OF THE 90-DEGREES PARTIAL DISLOCATION IN SILICON

An LCAO scheme (linear combination of atomic orbitals) taking into account ten atomic orbitals (s-, p-, and d-type) is used to calculate the electronic structure of a vacancy present in the core of the reconstructed 90 degrees partial dislocation in silicon. The levels in the band gap are extracted using Lanczos' algorithm and a continued fraction representation of the local density of states. The three-fold degenerate stale of the ideal vacancy is split into three levels with energies 0.26, 1.1, and 1.9 eV measured from the valence band edge.