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11.
We have measured the resistivity of Mg and Mn up to 0.5 at. % impurity concentration between 0° and 100°C. The results for the resistivity for both systems can be analysed within one generalized model in which spinfluctuations as well as changes in the electron-phonon interaction are considered. For Mn a calculation of the impurity contribution to d?/dT is attempted. For Mg there are indications that the superconducting Tc will increase with Mg concentration. 相似文献
12.
Namık Özdemir Serkan Dayan Muharrem Dinçer Nilgün Ö. Kalaycıoğlu 《Molecular physics》2013,111(6):707-723
The Schiff base compound (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide has been synthesized and characterized by IR, NMR and Uv-vis spectroscopies, and single-crystal X-ray diffraction technique. In addition, quantum chemical calculations employing density functional theory (DFT) method with the 6–311++G(d,p) basis set were performed to study the molecular, spectroscopic and some electronic structure properties of the title compound, and the results were compared with the experimental findings. There exists a good correlation between experimental and theoretical data. Enol-imine/keto-amine tautomerization mechanism was investigated in the gas phase and in solution phase using the polarizable continuum model (PCM) approximation. The energetic and thermodynamic parameters of the enol-imine?→?keto-amine transfer process show that the single proton exchange is thermodynamically unfavored both in the gas phase and in solution phase. However, the reverse reaction seems to be feasible with a low barrier height and is supported by negative values in enthalpy and free energy changes both in the gas phase and in solution phase. The solvent effect is found to be sizable with increasing polarity of the solvents for the reverse reaction. The predicted nonlinear optical properties of the compound are found to be much greater than those of urea. 相似文献
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14.
Ö. Nilgün Akkuş Andreas Decken Carsten Knapp Jack Passmore 《Journal of chemical crystallography》2006,36(5):321-329
[Zn(SO2)2][AsF6]2 (1) has been prepared from zinc metal and AsF5 in liquid sulfur dioxide, and crystallized from sulfur dioxide giving crystals of [Zn(SO2)4(AsF6)2] (1a). The compound 1 forms the homoleptic complexes [Zn(NCR)6](AsF6)2 (R: CH3 (2a), C6H5 (3a), C6F5 (3b)) with the corresponding nitriles. In these complexes, the metal center is octahedrally surrounded by six ligands (average Zn–N 2.13 ?). Reaction of 1 with the weaker ligand F3CCN results in dicoordination at the metal center complemented by a two-dimensional polymeric network (2b) containing bridging AsF6
− anions. [Zn(SO2)4(AsF6)2] (1a): monoclinic, P21/c, a=8.5176(8) ?, b=13.5787(14) ?, c=14.7661(15) ?, β=99.296(2)°; [Zn(NCCH3)6][AsF6]2
(2a): rhombohedral, R-3, a=11.2225(8) ?, b=11.2225(8) ?, c=16.9393(14) ?; [Zn (NCCF3)2][μ-FAsF5)2( (2b): monoclinic, P21/c, a=11.226(3) ?, b=6.6147(19) ?, c=10.460(3) ?, β=104.028(5)°; [Zn(NCC6H5)6][AsF6]2 (3a): monoclinic, P21/n, a=13.7968(10) ?, b=19.8861(15) ?, c=16.1692(12) ?, β=91.563(2)°; [Zn(NCC6F5)6][AsF6]2·2SO2 (3b): monoclinic, P21/n, a=10.8448(9) ?, b=154456(13) ?, c=17.5206(15) ?, β=104.158(1)°. 相似文献
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16.
Yasemin Ö. Çiftci Kemal Çolakoğlu Sefa Kazanç SonerÖzgen 《Central European Journal of Physics》2006,4(4):472-480
This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as
elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the
modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure
on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical
calculations and experimental data. 相似文献
17.
Ihor Pavlov Andrey Rybak Andrii Dobrovolskiy Viktor Kadan Ivan Blonskiy Fatih Ö. Ilday 《Liquid crystals》2018,45(9):1265-1271
It is well known that the alignment of liquid crystals (LCs) can be realised by rubbing or photoalignment technologies. Recently, nonlinear laser lithography (NLL) was introduced as a fast, relatively low-cost method for large area nano-grating fabrication based on laser-induced periodic surface structuring. In this letter for the first time, the usage of the NLL as a perspective method of the alignment of nematics was presented. By NLL, nanogrooves with about 0.92 μm period were formed on Ti layer. The nanostructured Ti layer (NSTL) was coated with oxidianiline-polyimide film with annealing of the polymer followed without any further processing. Aligning properties of NSTLs were examined with combined twist LC cell. The dependencies of the twist angle of LC cells and azimuthal anchoring energy (AE) of layers on scanning speed and power of laser beam during processing of the Ti layer were the focus of our studies as well. The maximum azimuthal AE, obtained for pure NSTL, is comparable with photoalignment technology. It was found that the deposition of polyimide film on NSTL leads to the gain effect of the azimuthal AE. Also, atomic force microscopy (AFM) study of aligning surfaces was carried out. 相似文献
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19.
In this paper we consider the problem of finding a low dimensional approximate model for a discrete time Markov process. This problem is of particular interest in systems that exhibit so-called metastable behavior, i.e. systems whose behavior is principally concentrated on a finite number of disjoint components of the state space. The approach developed here is based on a proper orthogonal decomposition and, unlike most existing approaches, does not require the Markov chain to be reversible. An example is presented to illustrate the effectiveness of the proposed method. 相似文献
20.
The oligomer of 4-(4-pyridylmethylideneimino)phenol was formed during oxidative polycondensation in aqueous alkaline medium
using oxygen as the oxidant. Optimum conditions of the oxidative polycondensation and the main parameters of the process were
found. The maximum yield of the oligomer was 52.4%. The product was characterized by elemental analysis, FT-IR spectroscopy,
UV-Vis spectroscopy, and 1H NMR spectroscopy. The molecular weight distribution was determined by size exclusion chromatography. Thermogravimetric and
differential thermal analyses were carried out for 4-(4-pyridylmethylideneimino)phenol and its oligomer.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1785–1788, October, 2006. 相似文献