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    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
boron nitride -- computational materials science -- density functional theory -- elastic properties -- superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
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Chemical visualization of asphaltenes aggregation processes studied in situ with ATR-FTIR spectroscopic imaging and NMR imaging / A. A. Gabrienko [et al.] // J. Phys. Chem. C. - 2015. - Vol. 119, Is. 5. - P. 2646-2660, DOI 10.1021/jp511891f. - Cited References:78. - This research was performed under the UNIHEAT project. The authors wish to acknowledge the Skolkovo Foundation and BP for financial support. The authors thank BP for providing samples of crude oil . - ISSN 1932-7447

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
MEXICAN CRUDE OILS
   X-RAY-DIFFRACTION
   INFRARED-SPECTROSCOPY
   PETROLEUM ASPHALTENES
   MOLECULAR-DYNAMICS
   VARIABLE SELECTION
   ORGANIC-SOLVENTS
   LIGHT-SCATTERING
   N-HEPTANE
   NEAR-IR
Аннотация: Crude oil phase behavior and asphaltene precipitation have been studied by two complementary chemical imaging methods for the first time. ATR-FTIR spectroscopic imaging approach has revealed the chemical composition of agglomerated and precipitated asphaltenes upon dilution with a flocculant. Asphaltenes, containing oxygen and nitrogen heteroatomic functional groups, have been detected to be least stable. Aromatic abundant asphaltenes have been observed to have relatively high solubility in crude oil/heptane blends. NMR imaging approach, capable of imaging in the bulk of crude oil samples, has demonstrated that n-heptane causes aggregation which can lead to the stable suspension or to the sedimentation followed by the formation of deposits, depending on flocculant concentration. These processes have been monitored for small and large amounts of heptane added to crude oil. The data obtained by ATR-FTIR spectroscopic imaging and NMR imaging have been correlated to propose a possible link between the chemical structure of asphaltenes and a mechanism of the formation of deposits.

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Держатели документа:
Univ London Imperial Coll Sci Technol & Med, Dept Chem Engn, London SW7 2AZ, England.
Russian Acad Sci, Siberian Branch, Boreskov Inst Catalysis, Novosibirsk 630090, Russia.
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
UNICAT Ltd, Novosibirsk 630090, Russia.
BP Prod North Amer Inc, Refining & Logist Technol, Naperville, IL 60563 USA.
Novosibirsk State Univ, Novosibirsk 630090, Russia.

Доп.точки доступа:
Gabrienko, A. A.; Morozov, E. V.; Морозов, Евгений Владимирович; Subramani, V.; Martyanov, O. N.; Kazarian, S. G.; Skolkovo Foundation; BP
}
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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
}
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Morozov, E. V.
Probing flocculant-induced asphaltene precipitation via NMR imaging: from model toluene-asphaltene systems to natural crude oils / E. V. Morozov, O. N. Martyanov // Appl. Magn. Reson. - 2016. - Vol. 47, Is. 2. - P. 223-235, DOI 10.1007/s00723-015-0741-9. - Cited References:46. - This research was performed with the financial support of Russian Science Foundation (project no. 15-19-00119). . - ISSN 0937-9347. - ISSN 1613-7507

РУБ Physics, Atomic, Molecular & Chemical + Spectroscopy
Рубрики:
PETROLEUM ASPHALTENES
   MOLECULAR-DYNAMICS
   AGGREGATION
   MICROSCOPY
   SCATTERING
   RESONANCE
   SEDIMENTATION
   ASSOCIATION
   CALORIMETRY
   RELAXATION
Аннотация: An nuclear magnetic resonance (NMR) imaging approach for studying flocculant-induced asphaltene precipitation processes is introduced in this report. Unlike commonly accepted techniques, which primarily measure aggregation processes on the submicron scale (the level of asphaltene molecules and their aggregates), NMR imaging demonstrates the capability to obtain new useful information about bulk system behavior on the macro scale. To reveal the capabilities of the method, the model toluene-asphaltene system and two samples of natural crude oils with different chemical composition and physical properties (such as asphaltene content and density) were employed for experiments. The process of colloidal suspension formation and two different patterns of its evolution were observed depending on both the asphaltene content and the flocculant concentration. In the first pattern, the flocculant-induced precipitation leads to the slow uniform compacting of the suspension and descent of the sedimentation front, whereas the second pattern is characterized by sediment accumulation and the upwards drift of the front. It was found that the behavior of the precipitated asphaltenes in the model system correlates well with those observed in natural crude oils. The results achieved in this work are in agreement with the data obtained previously via other techniques. Thus, NMR imaging proved to be an efficient method for probing flocculant-induced precipitation in crude oils.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Akademgorodok 50-24, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Akademgorodok 50-24, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Siberian Branch, Boreskov Inst Catalysis, Pr Ak Lavrentieva 5, Novosibirsk 630090, Russia.
Novosibirsk State Univ, Pirogova St 2, Novosibirsk 630090, Russia.

Доп.точки доступа:
Martyanov, O. N.; Морозов, Евгений Владимирович; Russian Science Foundation [15-19-00119]
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Fedorov, A. S.
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system / A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P. 1546-1551, DOI 10.1002/pssb.200844155. - Cited References: 31 . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ENERGY
   THERMODYNAMICS
   GRAPHITE
   DENSITY
   POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
[Fedorov, Alexander S.
Sorokin, Pavel B.
Kuzubov, Alexander A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Fedorov, Alexander S.] Moscow Railroad Transport Engn Inst, Krasnoyarsk 660028, Russia
[Sorokin, Pavel B.
Kuzubov, Alexander A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Railroad Transport Institute, 660028 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodniy av, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Chernozatonskii, L. A.
New boron barrelenes and tubulenes / L. A. Chernozatonskii, P. B. Sorokin, B. I. Yakobson // JETP Letters. - 2008. - Vol. 87, Is. 9. - P. 489-493, DOI 10.1134/S0021364008090087. - Cited References: 21 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
   NANOTUBES
   TRANSITION
   SIMULATION
Аннотация: The structure of a new class of boron nanostructures-barrelenes and tubulenes-based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B-80. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C-5v symmetry) and a metal (D-5h symmetry).

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Держатели документа:
[Chernozatonskii, L. A.
Sorokin, P. B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Sorokin, P. B.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, P. B.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660049, Russia
[Yakobson, B. I.] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
[Yakobson, B. I.] Rice Univ, Dept Chem, Houston, TX 77251 USA
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow 119334, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660049, Russian Federation
Department of Mechanical Engineering and Material Science, Rice University, Houston, TX 77251, United States

Доп.точки доступа:
Sorokin, P. B.; Yakobson, B. I.
}
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Fedorov, A. S.
Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles / A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
TRANSITION
METALS
Кл.слова (ненормированные):
Adsorption -- Gas adsorption -- Hydrogen -- Light metals -- Magnesium -- Nonmetals -- Hydrogen adsorption -- Magnesium hydrides -- Magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Density functional study of 110 -oriented thin silicon nanowires / P. B. Sorokin [et al.] // Phys. Rev. B. - 2008. - Vol. 77, Is. 23. - Ст. 235417, DOI 10.1103/PhysRevB.77.235417. - Cited References: 38 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-PROPERTIES
   MOLECULAR-DYNAMICS
   BUILDING-BLOCKS
   QUANTUM WIRES
   GROWTH
Аннотация: The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.

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Держатели документа:
[Sorokin, Pavel B.
Kvashnin, Alexander G.
Kvashnin, Dmitry G.
Ovchinnikov, Sergey G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.
Ovchinnikov, Sergey G.
Fedorov, Alexander S.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Sorokin, Pavel B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Avramov, Pavel V.] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
ИФ СО РАН
Siberian Federal University, 79 Svobodny Avenue, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina Street, Moscow 119334, Russian Federation
Fukui Institute for Fundamental Chemistry, Kyoto University, 34-3 Takano Nishihiraki, Sakyo, Kyoto 606-8103, Japan

Доп.точки доступа:
Sorokin, P. B.; Сорокин, Павел Б.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kvashnin, A. G.; Квашнин А. Г.; Kvashnin, D. G.; Квашнин, Дмитрий Геннадиевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович
}
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Fedorov, A. S.
Optimization of the calculations of the electronic structure of carbon nanotubes / A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2005. - Vol. 47, Is. 11. - P. 2196-2202, DOI 10.1134/1.2131167. - Cited References: 19 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.

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Держатели документа:
Russian Acad Sci, Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович
}
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10.

Fedorov, A. S.
Density and thermodynamics of hydrogen adsorbed inside narrow carbon nanotubes / A. S. Fedorov, S. G. Ovchinnikov ; Translated by A. Kazantsev // Phys. Solid State. - 2004. - Vol. 46, Is. 3. - P. 584-589, DOI 10.1134/1.1687883. - Cited References: 21. - This study was supported by the federal program “Integration,” project no. Б0017 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   TRANSITIONS
   TRANSPORT
   ENERGY
   TUBES
Аннотация: A model is proposed for calculating the thermodynamic functions and the equilibrium density of a one-dimensional chain of molecules (atoms) adsorbed inside a narrow nanotube. The model considers both the interaction between introduced atoms (molecules) and their interaction with the nanotube walls. The quantum-mechanical effects resulting in discrete energy levels of a particle and in its smeared position between neighbors are taken into account. In calculating the free energy at a nonzero temperature, the phonon contribution and the particle transitions to excited levels are considered. The model is applied to calculate the thermodynamic parameters of adsorbed hydrogen molecules inside extremely narrow single-wall carbon nanotubes of the (3,3) and (6,0) type. It is shown that external pressure gives rise to a sequence of first-order phase transitions, which change the density of adsorbed hydrogen molecules. (C) 2004 MAIK "Nauka / Interperiodica".

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Переводная версия Федоров, Александр Семенович. Плотность и термодинамика водорода, адсорбированного внутри узких углеродных нанотрубок [Текст] / А. С. Федоров, С. Г. Овчинников // Физ. тверд. тела. - 2004. - Т. 46 Вып. 3. - С. 563-568

Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Tech Univ, Fac New Mat & Technol, UNESCO, Krasnoyarsk 660074, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
UNESCO Fac. New Mat./Technologies, Krasnoyarsk Stt. Tech. University, Krasnoyarsk, 660074, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kazantsev, A. \пер.\; Федоров, Александр Семенович
}
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11.

Isotope velocity differentiation in thin carbon nanotubes through quantum diffusion / A. S. Fedorov [et al.] // Europhys. Lett. - 2003. - Vol. 63, Is. 2. - P. 254-260, DOI 10.1209/epl/i2003-00512-5. - Cited References: 17 . - ISSN 0295-5075

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
   TRANSITIONS
   TRANSPORT
   ENERGY
Аннотация: An approach is proposed to evaluate the average velocities of adsorbate molecules in one-dimensional nanopore, when quantum tunneling between neighboring potential minima leads to nonzero velocity. The approach is used to calculate the hydrogen isotope molecule (H-2, D-2, T-2) velocities in ultrathin carbon single-wall nanotubes (SWNT) (3, 3) and (6, 0). It is shown that the isotope mass difference leads to large differences of the quantum tunneling value and large differences of the average molecule velocities, especially inside the tube (6, 0). It is shown that different tube chirality leads to drastically different velocities of adsorbate molecules, even if the diameters of both nanotubes do not differ significantly.

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Держатели документа:
Russian Acad Sci, Siberian Branch, Kirenski Inst Phys, Krasnoyarsk 660036, Russia
Univ Vienna, Inst Mat Phys, Vienna, Austria
ИФ СО РАН
Kirenski Institute of Physics, Siberian Branch, Russian Academy of Science, Krasnoyarsk 660036, Russian Federation
Institut fur Materialphysik, Universitat Wien, Wien, Austria

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kresse, G.
}
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12.

Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) / V. A. Nasluzov [et al.] // J. Chem. Phys. - 2001. - Vol. 115, Is. 17. - P. 8157-8171, DOI 10.1063/1.1407001. - Cited References: 88 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
TRANSITION-METAL ATOMS
   AB-INITIO
   OXIDE SURFACES
   ELECTRONIC-PROPERTIES
   ENERGY CALCULATIONS
   MOLECULAR-DYNAMICS
   MOTT-LITTLETON
   MADELUNG FIELD
   IONIC-CRYSTAL
   MGO
Кл.слова (ненормированные):
Atoms -- Binding energy -- Computer simulation -- Electron energy levels -- Electronic structure -- Magnesia -- Oxygen -- Palladium -- Polarization -- Probability density function -- Quantum theory -- Relaxation processes -- Charged defects -- Cluster embedding -- Elastic polarizable environment -- Electron affinity -- Oxygen vacancies -- Adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Tech Univ Munich, Inst Phys & Theoret Chem, D-85747 Garching, Germany
Kemerovo State Univ, Dept Phys, Kemerovo 650043, Russia
ИХХТ СО РАН
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Institut fur Physikalische und Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rosch, N.
}
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13.

Possible scheme of synthesis-assembling of fullerenes / F. N. Tomilin [et al.] // Phys. Solid State. - 2001. - Vol. 43, Is. 5. - P. 973-981, DOI 10.1134/1.1371387. - Cited References: 21 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   ISOMERS
   C-60
   C60
Аннотация: A new scheme of fullerene formation is proposed on the basis of the similarity between the experimentally detected carbon structures. According to experimental data, the microclusters of C(2) and C(10) are synthesized first and then either an intermediate nucleus cluster or an obtainable lower fullerene is assembled from them. A high-symmetry fullerene can be assembled with a high probability from a nucleus cluster with a "good" symmetry. The atomic and electronic structures of molecules such as C(36), C(60), C(70), and C(76) are analyzed. For C(36), the NMR spectra are calculated and compared with the experimental data. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk 660049, Russia
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Tech Univ, Krasnoyarsk 660074, Russia
ИФ СО РАН
ИХХТ СО РАН
Inst. of Chem. and Chem. Technology, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660049, Russian Federation
Kirenskii Inst. of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Krasnoyarsk Stt. Tech. University, Krasnoyarsk, 660074, Russian Federation

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.; Аврамов, Павел Вениаминович; Varganov, S. A.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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14.

Avramov, P. V.
Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements / P. V. Avramov, S. A. Varganov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 11. - P. 2168-2175, DOI 10.1134/1.1324059. - Cited References: 39 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
M-AT-C-60 ENDOHEDRAL COMPLEXES
   MOLECULAR-DYNAMICS
   PHASE-TRANSITION
   AB-INITIO
   SOLID C60
   C-60
   IONS
Аннотация: The atomic and electronic structure of some endo-, exo-, and endo-exohedral complexes of the fullerene C-60 with various guest atoms and molecules (He-n, H-2, and Li-2) are investigated using semiempirical and nonempirical quantum-chemical methods. The atomic core dynamics is studied by the method of molecular dynamics. It is shown that guest atoms and molecules in fullerene polyhedra acquire an orbital angular momentum due to the correlated motion of nuclei above the low-energy barriers of the potential surface within the carbon polyhedron even at low temperatures (from 4 to 78 K). The emergence of orbital angular momenta of nuclei of guest atoms and molecules is attributed to a change in the contribution of the orbital angular momentum of electrons to the potential surface of the complexes. The motion of Li ions in a polyhedron leads to blurring of the top of the valence band and to the emergence of a charge polarization wave in the carbon polyhedron. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Univ, Krasnoyarsk, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660062, Russia
ИФ СО РАН

Доп.точки доступа:
Varganov, S. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
}
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15.

Chernozatonskii, L. A.
Energy and electronic properties of non-carbon nanotubes based on silicon dioxide / L. A. Chernozatonskii, P. B. Sorokin, A. S. Fedorov // Phys. Solid State. - 2006. - Vol. 48, Is. 10. - P. 2021-2027, DOI 10.1134/S1063783406100337. - Cited References: 32 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
SIO2
Аннотация: The geometric, energy, and electronic characteristics of new non-carbon nanotubes based on silicon dioxide are investigated in the framework of the local electron density functional formalism. Nanotubes are classified according to the type of rolling-up of the SiO2 sheet. It is shown that, among the entire set of considered nanotubes with different symmetries, the (6, 0) nanotubes are energetically more favorable. The densities of states for nanotubes are calculated. It is established that all nanotubes are dielectrics with a wide band gap. The band gap varies over a wide range with a change in the longitudinal strain of the nanotube.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович
}
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16.

Sorokin, P. B.
Structure and properties of BeO nanotubes / P. B. Sorokin, A. S. Fedorov, L. A. Chernozatonskii // Phys. Solid State. - 2006. - Vol. 48, Is. 2. - P. 398-401, DOI 10.1134/S106378340602034X. - Cited References: 15 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
Аннотация: The structure of a new non-carbon (beryllium oxide BeO) nanotube consisting of a rolled-up graphene sheet is proposed, and its physical properties are described. Ab initio calculations of the binding energy, the electronic band structure, the density of states, the dependence of the strain energy of the nanotube on the nanotube diameter D, and the Young's modulus Y for BeO nanotubes of different diameters are performed in the framework of the density functional theory (DFT). From a comparison of the binding energies calculated for BeO nanotubes and crystalline BeO with a wurtzite structure, it is inferred that BeO nanotubes can be synthesized by a plasma-chemical reaction or through chemical vapor deposition. It is established that BeO nanotubes are polar dielectrics with a band gap of similar to 5.0 eV and a stiffness comparable to that of the carbon nanotubes (the Young's modulus of the BeO nanotubes Y-BeO is approximately equal to 0.7Y(C), where Y-C is the Young's modulus of the carbon nanotubes). It is shown that, for a nanotube diameter D 1 nm, the (n, n) armchair nanotubes are energetically more favorable than the (n, 0) zigzag nanotubes.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Chernozatonskii, L. A.
}
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17.

Fedorov, A. S.
Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes / A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2006. - Vol. 48, Is. 2. - P. 402-407, DOI 10.1134/S1063783406020351. - Cited References: 22 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ADSORPTION
   H-2
   TRANSITIONS
   TUBES
Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович
}
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18.

XMCD and ab initio study of interface-engineered ultrathin Ru/Co/W/Ru films with perpendicular magnetic anisotropy and strong Dzyaloshinskii-Moriya interaction / A. S. Samardak, A. V. Ognev, A. G. Kolesnikov [et al.] // Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 14. - P. 8225-8232, DOI 10.1039/d1cp05456b. - Cited References: 47. - A. V. O., I. G. I. and T. O. thank the Russian Ministry of Science and Higher Education for state support of scientific research conducted under the supervision of leading scientists in Russian institutions of higher education, scientific foundations and state research centers (Project No. 075-15-2021-607) in parts of sample preparation and its magnetic characterization. The micromagnetic simulations performed by M. E. S. were supported by the Russian Ministry of Science and Higher Education under the state task (0657-2020-0013). A. A. P. (ab initio calculations) acknowledges the support from the Russian Foundation for Basic Research (Project No. 19-32-60020) and the Russian Federation President Scholarship for Young Scientists (SP-1640.2021.5). The work of A. S. S. related to the experimental and analytical study of DMI and skyrmion bubbles was supported by the Russian Science Foundation (Project No. 21-42-00041). The authors acknowledge the use of computational resources of the Skoltech supercomputer Zhores47 to obtain the theoretical results presented in this paper. The authors thank ID12 beamline staff for their help during the XMCD experiment and gratefully acknowledge the provision of beamtime (Proposal MA-3661) by the ESRF. The research contribution of M. P. (XMCD anaysis) was partially funded by the Russian Ministry of Science and Higher Education via the budget project of SRF SKIF, Boreskov Institute of Catalysis . - ISSN 1463-9076. - ISSN 1463-9084

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
TOTAL-ENERGY CALCULATIONS
CIRCULAR-DICHROISM
MOLECULAR-DYNAMICS
Аннотация: Understanding the nature of recently discovered spin–orbital induced phenomena and a definition of a general approach for “ferromagnet/heavy-metal” layered systems to enhance and manipulate spin–orbit coupling, spin–orbit torque, and the Dzyaloshinskii–Moriya interaction (DMI) assisted by atomic-scale interface engineering are essential for developing spintronics and spin-orbitronics. Here, we exploit X-ray magnetic circular dichroism (XMCD) spectroscopy at the L2,3-edges of 5d and 4d non-magnetic heavy metals (W and Ru, respectively) in ultrathin Ru/Co/W/Ru films to determine their induced magnetic moments due to the proximity to the ferromagnetic layer of Co. The deduced orbital and spin magnetic moments agree well with the theoretically predicted values, highlighting the drastic effect of constituting layers on the system's magnetic properties and the strong interfacial DMI in Ru/Co/W/Ru films. As a result, we demonstrate the ability to simultaneously control the strength of magnetic anisotropy and intermixing-enhanced DMI through the interface engineered inversion asymmetry in thin-film chiral ferromagnets, which are a potential host for stable magnetic skyrmions.

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Держатели документа:
Far Eastern Fed Univ, Inst High Technol & Adv Mat, Vladivostok 690922, Russia.
Skolkovo Inst Sci & Technol, Moscow 121205, Russia.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Boreskov Inst Catalysis SB RAS, Synchrotron Radiat Facil SKIF, Koltsov 630559, Russia.
Kyoto Univ, Inst Chem Res, Uji, Kyoto, Japan.
ESRF European Synchrotron, F-38043 Grenoble 9, France.

Доп.точки доступа:
Samardak, Alexander S.; Ognev, Alexey, V; Kolesnikov, Alexander G.; Stebliy, Maksim E.; Samardak, Vadim Yu; Iliushin, Ilia G.; Pervishko, Anastasiia A.; Yudin, Dmitry; Platunov, M. S.; Платунов, Михаил Сергеевич; Ono, Teruo; Wilhelm, Fabrice; Rogalev, Andrey; Russian Ministry of Science and Higher Education [075-15-2021-607, 0657-2020-0013]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-32-60020]; Russian Federation President Scholarship for Young Scientists [SP-1640.2021.5]; Russian Science FoundationRussian Science Foundation (RSF) [21-42-00041]; Russian Ministry of Science and Higher Education
}
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