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301.
Plekan O Feyer V Richter R Moise A Coreno M Prince KC Zaytseva IL Moskovskaya TE Soshnikov DY Trofimov AB 《The journal of physical chemistry. A》2012,116(23):5653-5664
The electronic structures of the purine derivatives xanthine, hypoxanthine and caffeine have been investigated in the gas phase using C, N, and O 1s X-ray photoemission (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The results have been interpreted by means of ab initio calculations using the third-order algebraic-diagrammatic construction (ADC(3)) method for the one-particle Green's function and the second-order ADC method (ADC(2)) for the polarization propagator. The carbon, nitrogen and oxygen K-edge NEXAFS spectra of xanthine and caffeine are very similar, since the molecules differ only by substitution of three hydrogen atoms by methyl groups. For hypoxanthine, the electronic structure and spectra differ considerably from xanthine as the purine ring is more highly conjugated, and there is one less oxo group. Effects due to oxo-hydroxy tautomerism were not observed. However, the two oxo tautomeric forms of hypoxanthine oxo-N(9)-H and oxo-N(7)-H are populated in the gas phase, and the C 1s spectra can be simulated only by taking account of these two tautomers, with appropriate Boltzmann population ratios which we have also calculated. For xanthine and caffeine, single tautomeric forms were observed. 相似文献
302.
B Purushothaman SR Parkin MJ Kendrick D David JW Ward L Yu N Stingelin OD Jurchescu O Ostroverkhova JE Anthony 《Chemical communications (Cambridge, England)》2012,48(66):8261-8263
Acenes larger than pentacene are predicted to possess enticing electronic properties, but are insoluble and prone to rapid decomposition. Utilizing a combination of functionalization strategies, we present stable, solution-processable hexacenes and an evaluation of their hole and electron transport properties. 相似文献
303.
Chygorin EN Nesterova OV Rusanova JA Kokozay VN Bon VV Boča R Ozarowski A 《Inorganic chemistry》2012,51(1):386-396
A one-pot reactions of cobalt powder with iron(II) chloride in dimethylformamide (DMF; 1) or dimethyl sulfoxide (DMSO; 2) solutions of polydentate salicylaldimine Schiff base ligands (H(2)L(1), 1; H(4)L(2), 2) based on 2-aminobenzyl alcohol (1) or tris(hydroxymethyl)aminomethane (2), formed in situ, yielded two novel heterometallic complexes, [Co(III)(2)Fe(III)(2)(L(1))(6)]·4DMF (1) and [Co(III)(4)Fe(III)(4)(HL(2))(8)(DMSO)(2)]·18DMSO (2). Crystallographic investigations revealed that the molecular structure of 1 is based on a tetranuclear core, {Co(III)(2)Fe(III)(2)(μ-O)(6)}, with a chainlike metal arrangement, while the structure of 2 represents the first example of a heterometallic octanuclear core, {Co(III)(4)Fe(III)(4)(μ-O)(14)}, with a quite rare manner of metal organization, formed by two pairs of {CoFe(HL(2))(2)} and {CoFe(HL(2))(2)(DMSO)} moieties, which are joined by O bridges of the Schiff base ligands. Variable-temperature (1.8-300 K) magnetic susceptibility measurements showed a decrease of the μ(B) value at low temperature, indicative of antiferromagnetic coupling (J/hc = -32 cm(-1) in 1; J/hc = -20 cm(-1) in 2) between the Fe(III) magnetic centers in both compounds. For 2, three J constants between Fe(III) centers were assumed to be identical. High-frequency electron paramagnetic resonance spectra allowed one to find spin Hamiltonian parameters in the coupled-spin triplet and quintet states of 1 and estimate them in 2. The "outer" and "inner" Fe atoms in 2 appeared separately in the M?ssbauer spectra. 相似文献
304.
305.
Vadims Kolbjonoks Vjaceslavs Gerbreders Edmunds Tamanis Oksana Simane 《Journal of Non》2011,357(11-13):2375-2379
In this letter, we demonstrate a method to form a nano-structured pattern on metal-chalcogenide sandwich like structures, using electron beam (EB) irradiation. After pointing EB at surface, we observed nano-dots and nano-lines formation on metal-chalcogenide (AgS, AgSe, CuS, CuSe) surface, considerably made of Ag or Cu, depending on metal in compound (Ag or Cu). This technique is based on the solid-state electrochemical reaction between EB and surface. Our results demonstrate repeatable metal structures with dimension of nanometers. As this process is carried out with scanning electron microscope (SEM) and does not require wet chemicals, it has potential for use as a simple metal patterning technique to fabricate functional structures and devices. 相似文献
306.
A boundary element method for the transient thermoelastic fracture analysis in isotropic, continuously non-homogeneous and linear elastic functionally graded materials subjected to a thermal shock is presented. The material parameters are assumed to be continuous functions of the Cartesian coordinates. Laplace-domain fundamental solutions of linear coupled thermoelasticity for infinite, isotropic, homogeneous and linear elastic solids are applied to derive the boundary-domain integral equation formulation. The numerical implementation is performed by using a collocation method for the spatial discretization. Numerical results for the dynamic stress intensity factors are presented and discussed. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
307.
Oksana Ozhoga-Maslovskaja Holm Altenbach Konstantin Naumenko Oleksandr Prygorniev Oleksii Vodka 《PAMM》2011,11(1):419-420
A Unit Cell made of copper is simulated and investigated under creep conditions within the framework of micromechanics. Geometrical 3D model of the copper microstructure is represented as a Unit Cell with grains of random crystallographical orientation and geometry. Such simulation enables algorithm of Voronoi tessellation. The stress-strain behavior of grains in the general case is anisotropic due to the ordered crystalline structure. The anisotropic model for a material with a cubic symmetry is implemented in Abaqus and used to assign behavior of grain interior in elastic and creep regions. Material parameters for elastic model are taken from elastic tests of single crystal copper [1]. Power law material parameters for creep model are taken from creep test performed for single crystal copper [2]. The model parameter ξ is validated numerically. Creep results are presented for the case of proportional loading during the primary and secondary creep. Statistical analysis of creep curves received for 55 different realizations of Unit Cell geometry is carried out. As a result confident interval and mathematical expectation of creep data are calculated. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
308.
Oksana Ozhoga-Maslovskaja Holm Altenbach Konstantin Naumenko Oleksandr Prygorniev 《PAMM》2012,12(1):145-146
A polycrystalline material is investigated under creep conditions within the framework of continuum micromechanics. Geometrical 3D model of a polycrystalline microstructure is represented as a unit cell with grains of random crystallographical orientation and shape. Thickness of the plains, separating neighboring grains in the unit cell, can have non-zero value. Obtained geometry assigns a special zone in the vicinity of grain boundaries, possessing unordered crystalline structure. A mechanical behavior of this zone should allow sliding of the adjacent grains. Within the grain interior crystalline structure is ordered, what prescribes cubic symmetry of a material. The anisotropic material model with the orthotropic symmetry is implemented in ABAQUS and used to assign elastic and creep behavior of both the grain interior and grain boundary material. Appropriate parameters set allows transition from the orthotropy to the cubic symmetry for the grain interior. Material parameters for the grain interior are identified from creep tests for single crystal copper. Model parameters for the grain boundary are set from the physical considerations and numerical model validation according to the experimental data of the grain boundary sliding in a polycrystalline copper [2]. As the result of analysis representative number of grains and grain boundary thickness in the unit cell are recommended. (© 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献