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    Structure and vibrational spectroscopy of C82 fullerenol valent isomers: An experimental and theoretical joint study / F. N. Tomilin, P. V. Artyushenko, I. A. Shchugoreva [et al.] // Molecules. - 2023. - Vol. 28, Is. 4. - Ст. 1569, DOI 10.3390/molecules28041569. - Cited References: 57. - Synthesis and spectroscopic study of the Gd@C82OxHy complexes were supported by the Ministry of Science and Higher Education of the Russian Federation under project FWES-2022-0005. Molecular design of the fullerene derivatives was supported by the National Research Foundation of the Republic of Korea, grant NRF 2021R1A2C1010455. DFTB3 electronic structure calculations were supported by Project FSWM-2020-0033 of the Russian Ministry of Science and Education . - ISSN 1420-3049
   Перевод заглавия: Структура и колебательная спектроскопия валентных изомеров фуллеренола C82: совместное экспериментальное и теоретическое исследование
Кл.слова (ненормированные):
C82 -- Gd endohedral complexes -- biomedical applications -- fullerenols -- DFTB3 electronic structure calculations -- IR spectra
Аннотация: Gd@C82OxHy endohedral complexes for advanced biomedical applications (computer tomography, cancer treatment, etc.) were synthesized using high-frequency arc plasma discharge through a mixture of graphite and Gd2O3 oxide. The Gd@C82 endohedral complex was isolated by high-efficiency liquid chromatography and consequently oxidized with the formation of a family of Gd endohedral fullerenols with gross formula Gd@C82O8(OH)20. Fourier-transformed infrared (FTIR) spectroscopy was used to study the structure and spectroscopic properties of the complexes in combination with the DFTB3 electronic structure calculations and infrared spectra simulations. It was shown that the main IR spectral features are formed by a fullerenole C82 cage that allows one to consider the force constants at the DFTB3 level of theory without consideration of gadolinium endohedral ions inside the carbon cage. Based on the comparison of experimental FTIR and theoretical DFTB3 IR spectra, it was found that oxidation of the C82 cage causes the formation of Gd@C82O28H20, with a breakdown of the integrity of the parent C82 cage with the formation of pores between neighboring carbonyl and carboxyl groups. The Gd@C82O6(OOH)2(OH)18 endohedral complex with epoxy, carbonyl and carboxyl groups was considered the most reliable fullerenole structural model.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia
Laboratory for Digital Controlled Drugs and Theranostics, Federal Research Center Krasnoyarsk Scientific Center of the Siberian Branch of the RAS, Krasnoyarsk 660036, Russia
Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia
Department of Physics, Tomsk State University, Tomsk 634050, Russia
Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Artyushenko, P. V.; Shchugoreva, I. A.; Rogova, A. V.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Shestakov, N. P.; Шестаков, Николай Петрович; Tchaikovskaya, O. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.
}
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Nearly flat bands and ferromagnetism in the terminated Mn2C MXene / V. V. Kozak, N. A. Fedorova, Ju. S. Olshevskaya [et al.] // Comput. Condens. Matter. - 2023. - Vol. 35. - Ст. e00806, DOI 10.1016/j.cocom.2023.e00806. - Cited References: 76. - This study was supported by the Russian Science Foundation, project no. 21-12-00226 and the JCSS Joint Super Computer Center of the Russian Academy of Sciences. P.V.A. acknowledges the National Research Foundation of the Republic of Korea grant NRF 2021R1A2C1010455 . - ISSN 2352-2143
Кл.слова (ненормированные):
MXene -- Nanomaterials -- B3LYP -- Ferromagnet -- Spintronics -- 2D magnetism -- Half metal -- Hydroxylated/oxygenated/halogenated MXene
Аннотация: Using Density Functional Theory and Periodic Boundary Conditions it is shown that the hydroxylated/oxygenated/halogenated Mn2C monolayer is a 2D ferromagnetic material with a local Mn ions magnetic moment of 2.7μв per unit cell. Upon oxygenation the ferromagnetic coupling between Mn ions can be transformed into a superposition of magnetic states. In particular, the intrinsic magnetic moments in the hydroxylated/halogenated Mn2C monolayer can attain up to 6μB per unit cell. It is found that oxygen termination induces flat bands in the band structure, which evidence for the strong electron correlations and could lead to the implementation of exotic quantum phases in 2D crystals and high-temperature superconductivity. Along with the potential of the hydroxylated Mn2C monolayer characterized by the half-metallicity for application in spintronic devices as a perfect spin injector/detector, this material like other conventional MXenes is promising for the use in energy storage, electromagnetic interference shielding, and sensing.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russia
Siberian Federal University, Krasnoyarsk, 660041, Russia
Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu, 41566, Republic of Korea

Доп.точки доступа:
Kozak, V. V.; Козак, Виктория Валерьевна; Fedorova, N. A.; Olshevskaya, Ju. S.; Kovaleva, A. V.; Shubin, A. A.; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.
}
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Substitution effects in spin-polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases / N. A. Fedorova, A. V. Kovaleva, Ju. S. Olshevskaya [et al.] // Magnetochemistry. - 2023. - Vol. 9, Is. 6. - Ст. 147, DOI 10.3390/magnetochemistry9060147. - Cited References: 59. - This study was supported by the Russian Science Foundation, project no. 21-12-00226. P.V.A. acknowledges the support of the National Research Foundation of the Republic of Korea, grant no. NRF 2021R1A2C1010455 . - ISSN 2312-7481
Кл.слова (ненормированные):
MAX phase -- density functional theory -- B3LYP -- spintronics -- magnetic properties -- electronic properties
Аннотация: The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr4-xFex)0.5AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr3Fe1)0.5AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr4-xFex)0.5GeC and (Cr4-xFex)0.5AlC lattices acquire a ferrimagnetic state in contrast to (Cr4-xFex)0.5SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Department of Physical and Inorganic Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Republic of Korea

Доп.точки доступа:
Fedorova, Natalja A.; Федорова, Наталья А.; Kovaleva, Alena V.; Ковалева, Алена В.; Olshevskaya, Ju. S.; Ivanova, D. A.; Иванова, Дарья А.; Kozak, V. V.; Козак, Виктория Валерьевна; Shubin, A. A.; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Moshkina, E. M.; Мошкина, Евгения Михайловна; Maximova, O. A.; Максимова, Ольга Александровна; Avramov, P. V.; Tomilin, F. N.; Томилин, Феликс Николаевич
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Томилин, Феликс Николаевич.
Влияние структуры на фотофизические и магнитные свойства функциональных материалов : специальность 1.3.8 "Физика конденсированного состояния", 1.3.12 "Физика магнитных явлений" : автореферат диссертации на соискание ученой степени доктора физико-математических наук / Ф. Н. Томилин ; науч. конс.: С. Г. Овчинников, П. В. Аврамов ; офиц. опп.: Д. Г. Квашнин [и др.] ; Ин-т физики им. Л.В. Киренского, вед. орг. Томск. гос. ун-т. - Красноярск, 2022. - 44 с. - Библиогр.

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Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Овчинников, Сергей Геннадьевич \науч. конс.\; Ovchinnikov, S. G.; Аврамов, Павел Вениаминович \науч. конс.\; Avramov, P. V.; Квашнин, Дмитрий Геннадиевич \офиц. опп.\; Хренова, Мария Григорьевна \офиц. опп.\; Цирельсон, Владимир Григорьевич \офиц. опп.\; Tomilin, F. N.; Институт физики им. Л.В. Киренского Сибирского отделения РАН; Томский государственный университет
Свободных экз. нет}
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   Г5
   Т 56

    Томилин, Феликс Николаевич.
    Влияние структуры на фотофизические и магнитные свойства функциональных материалов [Рукопись] : специальность 1.3.8 "Физика конденсированного состояния", 1.3.12 "Физика магнитных явлений" : диссертация на соискание ученой степени доктора физико-математических наук / Ф. Н. Томилин ; науч. конс.: С. Г. Овчинников, П. В. Аврамов. - Красноярск, 2022. - 274 с. - Библиогр.: 360. -

ГРНТИ

31.15.15

ББК Г511.4я031 + В373.3я031

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Библиотека Института физики им. Л.В. Киренского СО РАН
Доп.точки доступа:
Овчинников, Сергей Геннадьевич \науч. конс.\; Ovchinnikov, S. G.; Аврамов, Павел Вениаминович \науч. конс.\; Avramov, P. V.; Tomilin, F. N.; Институт физики им. Л.В. Киренского Сибирского отделения РАН
Экземпляры всего: 1
Дс (1)
Свободны: Дс (1)}
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Structure and properties of exotic nano- and mesodiamonds with pentagonal symmetry / F. N. Tomilin, V. A. Pomogaev, Y. A. Melchakova [et al.] // Russ. Phys. J. - 2022. - Vol. 64, Is. 11. - P. 2046-2051, DOI 10.1007/s11182-022-02553-0. - Cited References: 16. - These results were obtained within the framework of the State Assignment of the Russian Ministry of Education and Science (No. 0721-2020-0033) . - ISSN 1064-8887
Кл.слова (ненормированные):
dodecahedral symmetry -- icosahedral symmetry -- twinned diamonds -- mesoparticles
Аннотация: A comprehensive critical survey of structures of exotic nano-, meso- and microdiamonds with dodecahedral and icosahedral symmetry (N/MDPS) is presented. Due to their high dodecahedral or icosahedral symmetry, the unique complex atomic and electronic structure of N/MDPS leads to transport and mechanical properties very promising for photonic, quantum, and nanomechanical applications. To explain the nature of diamonds, theoretical models have been proposed based on the formation of twinned structures consisting of either 5 or 20 symmetrically equivalent tetrahedral and prismatic fragments of the face-centered cubic lattice with the formation of star-shaped or icosahedral clusters, respectively. It has been shown that these twinned nano- and mesodiamonds have limited dimensions due to accumulation of uncompensated structural stresses arising from the deviation of the angles between diamond <111> facets from perfect 72° in tetrahedral fragments of the face-centered cubic lattice to 70.5° between five symmetrically equivalent twinned fragments.

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Публикация на русском языке Структура и свойства экзотических нано- и мезоалмазов пентагональной симметрии [Текст] / Ф. Н. Томилин, В. А. Помогаев, Ю. А. Мельчакова [и др.] // Изв. вузов. Физика. - 2021. - Т. 64 № 11. - С. 55-60

Держатели документа:
L. V. Kirensky Institute of Physics of the Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
National Research Tomsk State University, Tomsk, Russian Federation
Kyungpook National University, Daegu, South Korea
Novosibirsk State University, Novosibirsk, Russian Federation
Institute of Solid State Chemistry and Mechanochemistry of the Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russian Federation
Federal Research Center Boreskov Institute of Catalysis of the Siberian Branch of the Russian Academy of Siences, Novosibirsk, Russian Federation

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Pomogaev, V. A.; Melchakova, Y. A.; Artyushenko, P. V.; Shubin, A. A.; Volodin, A. M.; Zilberberg, I. L.; Avramov, P. V.
}
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Effect of substitution on magnetic moments of iron and chromium atoms in MAX phases of type (Cr4 – xFex)0.5SiC: Theoretical calculation / F. N. Tomilin, A. A. Shubin, V. V. Kozak [et al.] // Phys. Met. Metallogr. - 2022. - Vol. 123, Is. 7. - P. 640-644, DOI 10.1134/S0031918X22070195. - Cited References: 25. - The study is supported by the Russian Science Foundation (project no. 21-12-00226) and by the Interagency Supercomputer Center of the Russian Academy of Sciences (MVS-100K and MVS-10P) . - ISSN 0031-918X
Кл.слова (ненормированные):
theory of density functional -- MAX phases -- substitution effect
Аннотация: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX and have a layered hexagonal structure. Calculations with the B3LYP density functional show that, by varying the ratio between the chromium and iron in the MAX phase (Cr4 – xFex)0.5SiC, it is possible to change the lattice parameters and the magnetic moment on metal atoms. In this phase, a partial substitution of one metal for the other can be considered a technique of intended variation of their magnetic properties.

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Публикация на русском языке Влияние замещения на магнитные моменты атомов железа и хрома в МАХ-фазах вида (Cr4–xFex)0.5SiC. Теоретический расчет [Текст] / Ф. Н. Томилин, А. А. Шубин, В. В. Козак [и др.] // Физ. металлов и металловед. - 2022. - Т. 123 № 7. - С. 682-686

Держатели документа:
Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kyungpook National University, Gyeongbuk Province, Daegu, South Korea

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Shubin, A. A.; Kozak, V. V.; Ivanova, D. A.; Fedorova, N. A.; Ol’shevskaya, Y. S.; Kovaleva, A. V.; Avramov, P. V.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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Влияние замещения на магнитные моменты атомов железа и хрома в МАХ-фазах вида (Cr4–xFex)0.5SiC. Теоретический расчет / Ф. Н. Томилин, А. А. Шубин, В. В. Козак [и др.] // Физ. металлов и металловед. - 2022. - Т. 123, № 7. - С. 682-686, DOI 10.31857/S0015323022070191. - Библиогр.: 25. - Исследование выполнено за счет средств гранта Российского научного фонда № 21-12-00226, http://rscf.ru/project/21-12-00226/ и при поддержке Межведомственного суперкомпьютерного центра Российской академии наук (МВС-100К и МВС-10П) . - ISSN 0015-3230
Кл.слова (ненормированные):
теория функционала плотности -- МАХ-фазы -- эффект замещения
Аннотация: MAX-фазы представляют собой семейство тройных слоистых соединений с формальной стехиометрией M2AX и имеют слоистую гексагональную структуру. Расчеты с помощью функционала плотности B3LYP показывают, что путем варьирования соотношения между хромом и железом в МАХ-фазе (Cr4–xFex)0.5SiC можно менять параметры решетки и магнитный момент на атомах металла. В данной фазе замещение одного металла другим можно рассматривать как способ целенаправленного изменения их магнитных свойств.

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Переводная версия Effect of substitution on magnetic moments of iron and chromium atoms in MAX phases of type (Cr4 – xFex)0.5SiC: Theoretical calculation [Текст] / F. N. Tomilin, A. A. Shubin, V. V. Kozak [et al.] // Phys. Met. Metallogr. - 2022. - Vol. 123 Is. 7.- P.640-644

Держатели документа:
Институт физики СО РАН, Красноярск, Россия
Сибирский федеральный университет, Красноярск, Россия
Kyungpook National University, Тэгу, Ю. Корея

Доп.точки доступа:
Томилин, Феликс Николаевич; Tomilin, F. N.; Шубин, А. А.; Козак, В. В.; Иванова, Д. А.; Федорова, Н. А.; Ольшевская, Ю. С.; Ковалева, А. В.; Аврамов, Павел Вениаминович; Avramov, P. V.; Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.
}
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The FeIV-O• oxyl unit as a key intermediate in water oxidation on the FeIII-hydroxide: DFT predictions / A. A. Shubin, V. Y. Kovalskii, S. P. Ruzankin [et al.] // Int. J. Quantum Chem. - 2021. - Vol. 121, Is. 10. - Ст. e26610, DOI 10.1002/qua.26610. - Cited References: 21. - Aleksandr A. Shubin, Igor L. Zilberberg, and Valentin N. Parmon acknowledge the support of Russian Foundation for Basic Research under grant No. 15-29-01275. Viktor Yu. Kovalskii acknowledges the support of Russian Foundation for Basic Research under grant No. 18-33-00932. Calculations have been performed at the Siberian Supercomputer Centre SB RAS . - ISSN 0020-7608
Кл.слова (ненормированные):
negative spin density -- oxyl oxygen -- the FeOOH hydroxide -- the O-O coupling -- water oxidation
Аннотация: The O-O coupling process in water oxidation on the gamma FeOOH hydroxide catalyst is simulated by means of density functional theory using model iron cubane cluster Fe4O4(OH)4. A key reactive intermediate is proposed to be the HO-FeIV-O• oxyl unit with terminal oxo radical. The “initial” vertex FeIII(OH) moiety forms this intermediate at the calculated overpotential of 0.93 V by adding one water molecule and withdrawing two proton–electron pairs. The O-O coupling goes via water nucleophilic attack on the oxyl oxygen to form the O-O bond with a remarkably low barrier of 11 kcal/mol. This process is far more effective than alternative scenario based on direct interaction of two ferryl FeIV-O sites (with estimated barrier of 36 kcal/mol) and is comparable with the coupling between terminal oxo center and three-coordinated lattice oxo center (12 kcal/mol barrier). The process of hydroxylation of terminal oxygen inhibits the O-O coupling. Nevertheless, being more effective for ferryl oxygen, the hydroxylation in fact enhances selectivity of the O-O coupling initiated by the oxyl oxygen.

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Держатели документа:
Boreskov Institute of Catalysis, Novosibirsk, Russian Federation
Novosibirsk State University, Novosibirsk, Russian Federation
Kirensky Institute of Physics SB RAS, FRC “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation
National Research Tomsk State University, Tomsk, Russian Federation
Department of Chemistry, Kyungpook National University, Daegu, South Korea

Доп.точки доступа:
Shubin, A. A.; Kovalskii, V. Y.; Ruzankin, S. P.; Zilberberg, I. L.; Parmon, V. N.; Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.
}
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10.

    Potential energy surfaces of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus bigraphene and G-C3N4 / I. Melchakova, K. M. Nikolaeva, E. A. Kovaleva [et al.] // Appl. Surf. Sci. - 2021. - Vol. 540. - Ст. 148223, DOI 10.1016/j.apsusc.2020.148223. - Cited References: 39. - The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. Publication was supported by Project FSWM-2020-0033 of Russian Ministry of Science and Education . - ISSN 0169-4332
   Перевод заглавия: Поверхностная потенциальная энергия адсорбции и миграции атомов переходных металлов на нанопористых материалах: случай нанопористого биграфена и G-C3N4
Кл.слова (ненормированные):
Bigraphene -- g-C3N4 -- Transition metal -- Adsorption -- Migration
Аннотация: First-row transition metal (TM) atoms adsorption and migration on nanoporus 2D materials like bigraphene with double vacancies and g-C3N4 as the active sites for TM nanocluster's growth was studied within the framework of density functional theory. Both thermodynamic and kinetic aspects of composite synthesis were discussed. It was found that potential barriers of adatom's migration from bigraphene's outer surface to the interlayer space through the double vacancy are rather low values. High potential barriers of TM migration along the carbon plane prevents TM clusterization due to enhanced chemical activity of double vacancies which gives a possibility to capture the surface adatoms. As was shown for the monolayer graphene, the decrease of vacancies concentration reduces the barrier of adatom migration along the surface while the second graphene sheet in bigraphene stabilizes the structure. The behavior of TM-atom regarding g-CN2 and g-CN1 nanosheets was investigated. Potential energy surfaces were obtained and discussed. The migration barriers were found surmountable that means high probability of migration of TM adatoms to global minima and formation of TM vacancies. Comparison of barriers values with Boltzmann factor demonstrated that just standalone temperature fluctuations cannot initiate structural transitions. The properties of designed structures can be of interest of catalysts and biosensors for biomedical applications.

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Держатели документа:
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Tomsk State University, 36 Lenin Ave., Tomsk, 634050, Russian Federation
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Melchakova, I.; Nikolaeva, K. M.; Kovaleva, E. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tchaikovskaya, O. N.; Avramov, P. V.; Kuzubov, A. A.
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