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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Avramov P.V., Yakobson B.I., Chernozatonskii L.A.
Заглавие : Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P.4852-4856. - MAR 25. - ISSN 1932-7447, DOI 10.1021/jp9112014
Примечания : Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad P.B.S. also acknowledge the collaborative RFBR-JSPS grant No. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial ChemCraft software (http://www.chemcraftprog.com).Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi]
Предметные рубрики: BORON
PSEUDOPOTENTIALS
FULLERENES
SIMULATION
FORM
Ключевые слова (''Своб.индексиров.''): basic composition--bending behavior--comparative studies--diborides--energy analysis--energy minima--magnesium atom--magnesium boride--mgb2--relative stabilities--semiconducting behavior--small-diameter--staggered configuration--sub-lattices--bending (forming)--borides--boron--electronic properties--electronic structure--energy management--magnesium--nanotubes--density functional theory
Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom D 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhlin Y. L., Borisov R. V., Vorobyev S. A., Tomashevich Y. V., Romanchenko A. S., Likhatski M. N., Karacharov A. A., Bayukov O. A., Knyazev Yu. V., Velikanov D. A., Zharkov S. M., Krylov A. S., Krylova S. N., Nemtsev I. V.
Заглавие : Synthesis and characterization of nanoscale composite particles formed by 2D layers of Cu-Fe sulfide and Mg-based hydroxide
Место публикации : J. Mater. Chem. A. - 2022. - Vol. 10, Is. 17. - P.9621-9634. - ISSN 20507488 (ISSN), DOI 10.1039/d2ta00877g
Примечания : Cited References: 84. - This research was supported by the Russian Foundation for Basic Research, Krasnoyarsk Territory Administration and Krasnoyarsk Territory Science Foundation, project 20-43-242903. Facilities of the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS” were employed in the work
Аннотация: We introduce here a multifunctional material composed of alternating atomic sulfide sheets close to the composition of CuFeS2 and Mg-based hydroxide ones (valleriite), which are assembled due to their electric charges of opposite sign. Valleriite particles 50-200 nm in lateral size and 10-20 nm in thickness were synthesized via a simple hydrothermal pathway using various concentrations of precursors and dopants, and examined with XRD, TEM, EDS, X-ray photoelectron spectroscopy, reflection electron energy loss spectroscopy (REELS), Mossbauer, Raman and UV-vis-NIR spectroscopies, and magnetization, dynamic light scattering, and zeta potential measurements. The electronic, magnetic and optical characteristics are found to be critically dependent on the charge (electron density) at the narrow-gap sulfide layers containing Cu+ and Fe3+ cations, and can be tuned via the composition of the hydroxide part. Particularly, substitution of Mg2+ with Al3+ increases the negative charge of the hydroxide layers and reduces the content of Fe3+-OH centers (10-45% of total iron); the effects of Cr and Co dopants entering both layers are more complicated. Mossbauer doublets of paramagnetic Fe3+ detected at room temperature transform into several Zeeman sextets at 4.2 K; the hyperfine fields up to 500 kOe and complex magnetic behavior, but not pure paramagnetism or antiferromagnetism, were observed for valleriites with the higher positive charge of the sulfide sheets, probably due to the depopulation of the minority-spin 3d states of S-bonded Fe3+ ions. Aqueous colloids of valleriite show optical absorption at 500-750 nm, which, along with the peaks at the same energies in REELS, may arise due to quasi-static dielectric resonance involving the vacant Fe 3d band and being dependent on the composition of both layers too. These and other findings call attention to valleriites as a new rich family of 2D materials for a variety of potential applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Goryainov, Sergey, V, Tse, John S., Desgreniers, Serge, Kawaguchi, Saori, I, Pan, Yuanming, Likhacheva, Anna Yu, Molokeev M. S.
Заглавие : In situ X-ray diffraction study of chrysotile at high P–T conditions: transformation to the 3.65 Å phase
Коллективы : Ministry of Science and Higher Education of the Russian Federation; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [21-55-14001]; Natural Science and Engineering Council CanadaNatural Sciences and Engineering Research Council of Canada (NSERC)
Место публикации : Phys. Chem. Miner. - 2021. - Vol. 48, Is. 10. - Ст.36. - ISSN 0342-1791, DOI 10.1007/s00269-021-01160-8. - ISSN 1432-2021(eISSN)
Примечания : Cited References: 68. - This work was performed under the auspicious of the state assignment of IGM SB RAS supported by Ministry of Science and Higher Education of the Russian Federation. The Russian Foundation for Basic Research (project no.21-55-14001) is gratefully acknowledged. Authors thank S.V. Rashchenko for fruitful discussion on XRD diffraction patterns of the talc-water system. We thank SPring-8 Synchrotron Radiation Facilities and BLXU-10 beamline for providing the synchrotron beam-time. JST, SD and YP would like to thank Natural Science and Engineering Council Canada for the award of individual Discovery Grants
Предметные рубрики: HIGH-PRESSURE STABILITY
HYDROUS MAGNESIUM SILICATES
SYSTEM MGO-SIO2-H2O MSH
Аннотация: The behavior of chrysotile Mg3(Si2O5)(OH)4 in water medium at simultaneously high pressure and high temperature was studied by in situ synchrotron X-ray diffraction using a diamond anvil cell. In contrast to previous ‘dry’ experiments, chrysotile in water-saturated conditions undergoes two-phase transitions and exhibits higher thermal stability. At 260 °C / 3.7 GPa the initial chrysotile (phase I) transforms to the ‘chrysotile-like’ phase II, followed by the appearance of the ‘chrysotile-like’ phase III at 405 °C / 5.25 GPa. Phase III is characterized by enlarged interlayer distances, presumably resulting from the H2O intercalation into the interlayer space. During further compression, the ‘chrysotile-like’ phase III is decomposed to the 10 Å phase Mg3(Si4O10)(OH)2·xH2O, the 3.65 Å phase MgSi(OH)6, phase D, forsterite, enstatite and coesite or stishovite. The 3.65 Å phase appears at 8.8 GPa / 500 °C. The series of transformations leads to a water deficiency in the system, restricting the complete transformation from the 10 Å phase to the 3.65 Å phase. These data emphasize the crucial role of excess water in the stabilization of the high-pressure hydrous phases. The present study is the first in situ observation of sequential transformations of hydrous phases: serpentine → 10 Å phase → 3.65 Å phase, important as a potential water transport mechanism to the deep mantle.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Borodina U., Goryainov S., Oreshonkov A. S., Shatskiy A., Rashchenko S.
Заглавие : Raman study of 3.65 A-phase MgSi(OH)6 under high pressure and the bands assignment
Место публикации : High Pressure Res. - 2020. - Vol. 40. Is. 4. - P.495-510. - ISSN 08957959 (ISSN), DOI 10.1080/08957959.2020.1830078
Примечания : Cited References: 43. - This work was supported by the Russian Federation state assignment of Institute of Geology and Mineralogy of SB RAS and Institute of Physics of Federal Research Center KSC SB RAS and the Russian Foundation for Basic Research (Grant No. 18-05-00966)
Аннотация: 3.65 Å-phase (or hydroxide-perovskite), MgSi(OH)6, is a representative of dense hydrous magnesium silicates (DHMS) with maximum water content (up to ∼35 wt.% H2O) and thus is of interest as one of the largest repositories of water among all the known hydrous phases. Sample of 3.65 Å-phase, grown in DIA-type multianvil apparatus, was studied by Raman spectroscopy under pressure up to ∼7 GPa with diamond anvil cell. Interpretation of the Raman spectrum was carried out using lattice-dynamical simulations within ab initio DFT method (CASTEP code). Additionally, OH-stretching bands are analyzed with two phenomenological models: empirical model by Novak and Libowitzky, using correlation between O–O distance and the wavenumber of the OH-stretching band, and theoretical model, using double Morse potentials of hydrogen bond O–H···O. Upon the pressure increase, octahedral and bending δ(ОН) vibrations exhibit linear positive pressure shift, whereas wavenumbers of the ОН-stretching modes show inverse pressure dependence.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Nikolaev N. S., Elesina V. I., Glushenko G. A., Isakova V. G., Tomashevich Y. V.
Заглавие : Obtaining particles with the structure Mg@C and (Mg@C)@Pd, their properties and stability in the hydrogenation/dehydrogenation processes
Место публикации : Int. J. Hydrogen Energy. - 2022. - Vol. 47. Is. 11. - P.7299-7309. - ISSN 03603199 (ISSN), DOI 10.1016/j.ijhydene.2021.03.042
Примечания : Cited References: 46
Аннотация: In this work, we studied the change in the properties of powders with a core (magnesium) – shell structure (carbon and carbon/palladium) in the process of hydrogenation/dehydrogenation with hydrogen (99.995 wt%). Magnesium powders were obtained by plasma chemical synthesis in an atmosphere of argon containing a small amount of hydrogen (2–3 at.%) and nitrogen (8–9 at.%), when performing a low-frequency arc discharge between a tungsten electrode and a magnesium melt. The shell (carbon and carbon/palladium) was deposited in a plasma generator with vortex and magnetic stabilization. For all samples, a decrease in the sorption capacity of hydrogen was observed as a result of successive cycles of sorption and desorption reactions. It was found that the reason for this fall is associated with the formation of the MgO and Mg(OH)2 phase, which prevents the diffusion of hydrogen. The carbon shell provides a more complete hydrogenation of the magnesium particles, and an additional palladium shell increases the resistance to cyclic hydrogenation/dehydrogenation and reduces the temperature of these processes. According to the data obtained, powders with particles (Mg@C)@Pd can absorb the largest amount of hydrogen (6.9 wt%) for the duration of 5 cycles, after which the protective shell of the particles begins to collapse and a loss of sorption capacity is observed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grossman, Victoria G., Molokeev M. S., Bazarov, Bair G., Bazarova, Jibzema G.
Заглавие : Synthesis and characterization of a new magnesium molybdates Tl1.85M0.15Mg2(MoO4)3 (M = K, Rb) with a langbeinite type structure
Место публикации : Solid State Sci. - 2023. - Vol. 142. - Ст.107249. - ISSN 12932558 (ISSN), DOI 10.1016/j.solidstatesciences.2023.107249. - ISSN 18733085 (eISSN)
Примечания : Cited References: 39. - This work was supported by the state order of BINM SB RAS (0273-2021-0008). Research was conducted using equipment of the CCU BINM SB RAS. Some experiments were obtained with use the analytical equipment of analytical equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS”. M.S. Molokeev's work was carried out within the framework of the Strategic Academic Leadership Program “Priority-2030″ for the Siberian Federal University
Аннотация: In this work we have successfully synthesized pure phases of Tl1.85M0.15Mg2(MoO4)3 (M = K, Rb) langbeinite powders using the solid-state reaction method. Structural characterization was carried out via the Rietveld method on the X-ray powder diffraction data. The following unit cell parameters are calculated for Tl1.85K0.15Mg2(MoO4)3: a = 10.68509(16) A, V = 1219.93(6) A3, and for Tl1.85Rb0.15Mg2(MoO4)3: a = 10.69463(9) A, V = 1223.20(3) A3. The electrical conductivity was studied by impedance spectroscopy in the [473–1010 K] temperature range and results show that the Tl1.85M0.15Mg2(MoO4)3 (M = K, Rb) were ionic solid electrolyte conductors. Results also show that Tl1.85K0.15Mg2(MoO4)3 has the highest electrical conductivity.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Novikova G. V., Tsyplenkova D. I., Kuzubov A. A., Kolenchukova O. A., Samoilo A. S., Vorobyev S. A.
Заглавие : Complex of ceftriaxone with Mg(II): Synthesis, structure, spectral and antibacterial properties
Колич.характеристики :11 с
Место публикации : J. Sib. Fed. Univ. Chem. - 2023. - Vol. 16, Is. 1. - P.5-15. - ISSN 19982836 (ISSN); Журн. СФУ. Химия. - ISSN 23136049 (eISSN)
Примечания : Cited References: 28. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20–43–240007
Аннотация: Magnesium complex of ceftriaxone was obtained and characterized by atomic-emission and elemental analysis, TGA, FTIR and Raman spectroscopy, X-ray diffraction and density functional theory calculations. Ceftriaxone was coordinated to the magnesium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and oxygen atoms of the lactam carbonyl and carboxylate groups. The disodium salt of ceftriaxone and magnesium complex were screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa.Получен и охарактеризован магниевый комплекс цефтриаксона методами атомно-эмиссионного и элементного анализов, ТГА, ИК- и КР‑спектроскопии, РФА и расчетов теории функционала плотности. Цефтриаксон координируется к иону магния через кислород триазинового цикла в шестом положении, азот аминогруппы тиазольного цикла и атомы кислорода карбоксильной и лактамной групп. Динатриевая соль цефтриаксона и комплекс магния были исследованы на антибактериальную активность в отношении Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhlin, Yuri L., Borisov, Roman V., Likhatski, Maxim N., Bayukov O. A., Knyazev Yu. V., Zharkov S. M., Vorobyev, Sergey A., Tomashevich, Yevgeny V., Ivaneeva, Anastasiya D., Karacharov, Anton A., Karpov, Denis V., Velikanov D. A., Rautskii M. V., Smolyakov D. A., Tarasov A. S.
Заглавие : Facile synthesis and selected characteristics of two-dimensional material composed of iron sulfide and magnesium-based hydroxide layers (tochilinite)
Место публикации : New J. Chem. - 2023. - Vol. 47, Is. 25. - P.11869-11881. - ISSN 11440546 (ISSN), DOI 10.1039/D3NJ00758H. - ISSN 13699261 (eISSN)
Примечания : Cited References: 97. - This research was financially supported by the Russian Science Foundation, project 22-13-00321
Аннотация: We report here a simple hydrothermal synthesis of 100–200 nm flakes of tochilinite (Fe1−xS)·n(Mg,Fe)(OH)2 constructed by interchanging atomic sulfide and hydroxide sheets as a representative of a new platform of multifunctional two-dimensional materials. The reliable formation of tochilinites was ensured by an excess of sodium sulfide, with the assembly of the metal sulfide and hydroxide sheets driven by their opposite electric charges. X-ray photoelectron spectroscopy found that the hydroxide layers involved Fe3+ cations from 10 to 40% of total iron tuned by addition of Al and Li entering the layers; the Fe1−xS sheets comprised comparable amounts of high-spin Fe3+ and Fe2+ centers, and minor S–S bonding. The room-temperature Mössbauer spectra fitted with several doublets (chemical shift of 0.35–0.4 mm s−1 and varying quadrupole splitting) transformed to three six-line patterns (hyperfine fields of ∼290, 350 and 480 kOe) due to magnetic ordering at 4.2 K, albeit the paramagnetic behavior observed in SQUID experiments. A series of UV-vis absorption maxima were explained in terms of both the high-index all-dielectric Mie resonance, in line with the permittivity measurement data, and the ligand-metal charge transfer resembling that in Fe–S clusters in proteins. Prospective properties and applications of the materials are discussed.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Churilov G. N., Kuzubov A.A., Serjantova M.V.
Заглавие : Ab-initio investigation of hydrogen absorption by magnesium nanoparticles
Коллективы : "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference
Место публикации : Carbon Nanomaterials in Clean-Energy Hydrogen Systems: Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007/ red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A.: Springer, 2008. - С. 603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security). - ISBN 1874-6519, DOI 10.1007/978-1-4020-8898-8_75
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P. B., Chernozatonskii L. A., Yakobson B. I.
Заглавие : Theoretical study of atomic and electronic struc?ture of magnesium diboride single-wall nanotubes
Коллективы : International Winterschool on Electronic Properties of Novel Materials
Место публикации : 23rd International Winterschool on: Electronic Properties of Novel Materials: "Molecular nanostructures": Kirchberg/Tirol, Austria, 7 – 14 March 2009. - С. 155
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