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841.
We have used the periodic quantum-mechanical method with density functional theory at the B3LYP level in order to study TiO2/Sn doped (1 1 0) surfaces and have investigated the structural, electronic and energy band properties of these oxides. Our calculated relaxation directions for TiO2 is the experimental one and is also in agreement with other theoretical results. We also observe for the doped systems relaxation of lattice positions of the atoms. Modification of Sn, O and Ti charges depend on the planes and positions of the substituted atoms. Doping can modify the Fermi levels, energy gaps as well as the localization and composition of both valence and conduction band main components. Doping can also modify the chemical, electronic and optical properties of these oxides surfaces increasing their suitability for use as gas sensors and optoelectronic devices. 相似文献
842.
Viktor A. Nikolaenko Yurii Z. Kovdrya Sergey P. Gladchenko 《Journal of Molecular Liquids》2005,120(1-3):171-174
The magnetotransport in a nondegenerate quasi-one-dimensional (Q1D) electron system over superfluid helium has been investigated experimentally. The measurements are performed in the presence of a perpendicular magnetic field B up to 2.6 T in the temperature range T=0.48–2.05 K in the system of conducting channels of 100–400 nm width. It is shown that the value of longitudinal magnetoresistance ρxx increases with B. In the electron-gas scattering region (T>0.9 ), the behaviour of ρxx agrees with classical Drude law. In the quantum transport regime, the self-consistent Born approximation (SCBA) theory for a 2D electron system over liquid helium describes the experimental data qualitatively. The deviation due to the difference of the experimentally studied Q1D system of the electrons in a parabolic potential well differs from theoretically analysed one. The experimental data agree with the theoretical calculation for the Q1D electron system at the weak magnetic field and the low temperature.
The negative magnetoresistance of the conducting channels has been observed in both the gas- and the ripplon-scattering region. These effects have been explained by weak carrier localization on the gas atoms at high temperature and by display of the quantum magnetotransport features in a mesoscopic system at low temperature. 相似文献
843.
Andreas Lemmerer David G. Billing 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(5):m174-m176
The title compound, {(C9H14N)4[Pb3I10]}n, crystallizes as an organic–inorganic hybrid. As such, the structure consists of a two‐dimensional inorganic layer of [Pb3I10]n4n− ions extending along [100]. The asymmetric unit contains two independent Pb atoms, viz. one in a general position and the other on an inversion centre. Each Pb atom is octahedrally coordinated by six iodide ions and exhibits both face‐ and corner‐sharing with adjacent atoms in the inorganic layer. These anionic layers alternate with 3‐phenylpropylammonium cations, which hydrogen bond to the iodides. Simple face‐to‐edge σ–π stacking interactions are observed between the aromatic rings that stabilize the overall three‐dimensional structure. This net structure has only been observed five times previously. 相似文献
844.
845.
Dinesh Topwal U. Manju Sugata Ray S. Raj D. D. Sarma S. R. Krishnakumar M. Bertolo S. La Rosa G. Cautero 《Journal of Chemical Sciences》2006,118(1):87-92
Disordered Sr2FeMoO6 shows a drastic reduction in saturation magnetization compared to highly ordered samples, moreover magnetization as a function
of the temperature for different disordered samples shows qualitatively different behaviours. We investigate the origin of
such diversity by performing spatially resolved photoemission spectroscopy on various disordered samples. Our results establish
that extensive electronic inhomogeneity, arising most probably from an underlying chemical inhomogeneity in disordered samples, is
responsible for the observed magnetic inhomogeneity. It is further pointed out that these inhomogeneities are connected with
composition fluctuations of the type Sr2Fe1+x
Mo1-x
O6 with Fe-rich (x > 0) and Mo-rich (x < 0) regions.
Dedicated to Prof J Gopalakrishnan on his 62nd birthday. 相似文献
846.
Golovchenko A. V. Pil'o S. G. Brovarets V. S. Drach B. S. 《Russian Journal of General Chemistry》2003,73(11):1832-1833
Russian Journal of General Chemistry - 相似文献
847.
The state of the art iterative method for solving large linear systems is the conjugate gradient (CG) algorithm. Theoretical convergence analysis suggests that CG converges more rapidly than steepest descent. This paper argues that steepest descent may be an attractive alternative to CG when solving linear systems arising from the discretization of ill-posed problems. Specifically, it is shown that, for ill-posed problems, steepest descent has a more stable convergence behavior than CG, which may be explained by the fact that the filter factors for steepest descent behave much less erratically than those for CG. Moreover, it is shown that, with proper preconditioning, the convergence rate of steepest descent is competitive with that of CG.This revised version was published online in October 2005 with corrections to the Cover Date. 相似文献
848.
D. Barrios Rolanía G. Lpez Lagomasino E. B. Saff 《Journal of Approximation Theory》2003,124(2):263-281
Using a convergence theorem for Fourier–Padé approximants constructed from orthogonal polynomials on the unit circle, we prove an analogue of Hadamard's theorem for determining the radius of m-meromorphy of a function analytic on the unit disk and apply this to the location of poles of the reciprocal of Szeg
functions. 相似文献
849.
G. Romero L. Alvarez E. Alanís L. Nallim R. Grossi 《Optics and Lasers in Engineering》2003,40(1-2):81-90
Real-time electronic speckle pattern interferometry (ESPI) was used for tuning and visualization of natural frequencies of a trapezoidal plate. The plate was excited to resonant vibration by a sinusoidal acoustical source, which provided a continuous range of audio frequencies. Fringe patterns produced during the time-average recording of the vibrating plate—corresponding to several resonant frequencies—were registered. From these interferograms, calculations of vibrational amplitudes by means of zero-order Bessel functions were performed in some particular cases. The system was also studied analytically. The analytical approach developed is based on the Rayleigh–Ritz method and on the use of non-orthogonal right triangular co-ordinates. The deflection of the plate is approximated by a set of beam characteristic orthogonal polynomials generated by using the Gram–Schmidt procedure. A high degree of correlation between computational analysis and experimental results was observed. 相似文献
850.
A. G. Kudrev 《Russian Journal of General Chemistry》2003,73(1):20-25
A scheme for the analysis of the multivariate dependences observed on spectrometric titrationof polynucleotides was proposed. The chemometric procedure employed is applicable for studying the anti-cooperative complex formation involving ideal infinite biopolymers. 相似文献