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71.
72.
Nazar Pavlyuk Grygoriy Dmytriv Alina Bondaruk Wojciech Ciesielski Volodymyr Pavlyuk 《Acta Crystallographica. Section C, Structural Chemistry》2024,80(5):159-165
The ternary germanide Mg5.57Ni16Ge7.43 (cubic, space group Fmm, cF116) belongs to the structural family based on the Th6Mn23-type. The Ge1 and Ge2 atoms fully occupy the 4a (mm symmetry) and 24d (m.mm) sites, respectively. The Ni1 and Ni2 atoms both fully occupy two 32f sites (.3m symmetry). The Mg/Ge statistical mixture occupies the 24e site with 4m.m symmetry. The structure of the title compound contains a three-core-shell cluster. At (0,0,0), there is a Ge1 atom which is surrounded by eight Ni atoms at the vertices of a cube and consequently six Mg atoms at the vertices of an octahedron. These surrounded eight Ni and six Mg atoms form a [Ge1Ni8(Mg/Ge)6] rhombic dodecahedron with a coordination number of 14. The [GeNi8(Mg/Ge)6] rhombic dodecahedron is encapsulated within the [Ni24] rhombicuboctahedron, which is again encapsulated within an [Ni32(Mg/Ge)24] pentacontatetrahedron; thus, the three-core-shell cluster [GeNi8(Mg/Ge)6@Ni24@Ni32(Mg/Ge)24] results. The pentacontatetrahedron is a new representative of Pavlyuk's polyhedra group based on pentagonal, tetragonal and trigonal faces. The dominance of the metallic type of bonding between atoms in the Mg5.57Ni16Ge7.43 structure is confirmed by the results of the electronic structure calculations. The hydrogen sorption capacity of this intermetallic at 570 K reaches 0.70 wt% H2. 相似文献
73.
Prof. Dr. Igor V. Komarov Prof. Dr. Volodymyr A. Bugrov Anton Cherednychenko Dr. Oleksandr O. Grygorenko 《Chemical record (New York, N.Y.)》2024,24(2):e202300276
In the field of chemistry, model compounds find extensive use for investigating complex objects. One prime example of such object is the protein-ligand supramolecular interaction. Prediction the enthalpic and entropic contribution to the free energy associated with this process, as well as the structural and dynamic characteristics of protein-ligand complexes poses considerable challenges. This review exemplifies modeling approaches used to study protein-ligand binding (PLB) thermodynamics by employing pairs of conformationally constrained/flexible model molecules. Strategically designing the model molecules can reduce the number of variables that influence thermodynamic parameters. This enables scientists to gain deeper insights into the enthalpy and entropy of PLB, which is relevant for medicinal chemistry and drug design. The model studies reviewed here demonstrate that rigidifying ligands may induce compensating changes in the enthalpy and entropy of binding. Some “rules of thumb” have started to emerge on how to minimize entropy-enthalpy compensation and design efficient rigidified or flexible ligands. 相似文献
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The study is dedicated to some aspects of the controlled heteroepitaxial growth of nanoscaled ZnO structures and an investigation of their general and dimension mediated properties. ZnO nanostructures were synthesized by optimized MOCVD process via two growth approaches: (i) catalyst free self-organized growth of ZnO on Si substrates and (ii) ZnO heteroepitaxy on p-type hexagonal 4H-SiC substrates. The SiC substrate was prepared by sublimation epitaxy and served as a template for the ZnO epitaxial growth. The epitaxial growth of n-ZnO on p-SiC resulted in a regular matrix of well-faceted hexagonally shaped ZnO single crystals. The achievement of ZnO integration with Si encompasses controlled growth of vertically oriented nanosized ZnO pillars. The grown structures were characterized by transmission electron microscopy and microphotoluminescence. Low concentration of native defects due to a stoichiometry balance, advanced optical emission, (excitonic type near-band-edge emission and negligible defect related luminescence) and continuous interfaces (epitaxial relationship ZnO[0 0 0 1]/SiC[0 0 0 1]) are evidenced. The ZnO nanopillars were further probed as field emitters: the grown structures exhibits advanced field emission properties, which are explained in term of dimensionality and spatial uniformity of the nanopillars. The present results contribute to understanding and resolving growth and device related issues of ZnO as a functional nanostructured material. 相似文献
76.
We prove that every complete Einstein (Riemannian or pseudo-Riemannian) metric g of nonconstant curvature is geodesically rigid: if any other complete metric has the same (unparametrized) geodesics with g, then the Levi-Civita connections of g and coincide. 相似文献
77.
Volodymyr Babizhetskyy Kurt Hiebl Hansjürgen Mattausch Arndt Simon 《Solid State Sciences》2009,11(2):501-506
The ternary rare-earth metal boride carbides REBC (RE = Ce, Pr, Nd) were prepared by melting mixtures of the elements and subsequent annealing at temperatures between 1270 K and 1570 K. Their crystal structures were refined from single crystal X-ray diffraction data. They crystallize in the LaBC-type structure (space group P212121, Z = 20); CeBC: a = 8.5021(5) Å, b = 8.5217(7) Å, c = 12.3834(7) Å, R1 = 0.033 (wR2 = 0.059) for 2838 reflections with Io > 2σ(Io); PrBC: a = 8.4478(5) Å, b = 8.4719(8) Å, c = 12.325(1) Å, R1 = 0.031 (wR2 = 0.063) for 2564 reflections with Io > 2σ(Io); NdBC: a = 8.370(1) Å, b = 8.392(1) Å, c = 12.253(3) Å, R1 = 0.035 (wR2 = 0.086) for 4275 reflections with Io > 2σ(Io). The structure consists of a three-dimensional framework of rare-earth metal atoms resulting from the stacking of slightly corrugated two-dimensional square nets, leading to voids filled with B5C5 finite chains. The magnetism of the compounds PrBC and NdBC is characterized by the onset of ferromagnetism with Curie temperatures around 10 K and 8 K, respectively. The reduced effective paramagnetic moment μeff ≈ 1.8 μB as well as the weak magnetization at 6 K, 5 T is discussed. 相似文献
78.
Tetyana Beryozkina Dr. Ksenia Boyko Natalya Khanduyeva Volodymyr Senkovskyy Dr. Marta Horecha Ulrich Oertel Dr. Frank Simon Dr. Manfred Stamm Prof. Anton Kiriy Dr. 《Angewandte Chemie (International ed. in English)》2009,48(15):2695-2698
Graft work : The first surface‐initiated and site‐specific palladium‐catalyzed Suzuki polycondensation that allows selective grafting and patterning of semiconducting and emissive poly[9,9‐bis(2‐ethylhexyl)fluorene] ( 1 ) at room temperature is developed (see scheme). The pattering is demonstrated by AFM (see image).
79.
80.
In this paper analytical solutions of the Mathisson–Papapetrou equations that describe nonequatorial circular orbits of a spinning particle in the Schwarzschild–de Sitter background are studied, and the role of the cosmological constant is emphasized. It is shown that generally speaking a highly relativistic velocity of the particle is a necessary condition of motion along this type of orbits, with an exception of orbits locating close to the position of the static equilibrium, where low velocities are possible as well. Depending on the correlation between the spin orientation of the particle and its orbital velocity some of the possible nonequatorial circular orbits exist due to the repulsive action on the particle caused by the spin–gravity coupling and the others are caused by the attractive action. Here values of the energy of the particle on the corresponding orbits are also analyzed. 相似文献